CH3COOC2H5

Internal Coordinates

C(2)

O(4) C(2) 1.360

Lp(15) O(4) 0.600 C(2) 100.936

Lp(16) O(4) 0.600 C(2) 100.938 Lp(15) 128.506 Pro-S

O(3) C(2) 1.210 O(4) 124.966 Lp(15) 112.797 Dihedral

C(1) C(2) 1.509 O(3) 122.500 O(4) 107.100 Pro-S

C(5) O(4) 1.402 C(2) 109.900 C(1) 180.000 Dihedral

C(6) C(5) 1.514 O(4) 107.400 C(2) -179.000 Dihedral

H(12) C(6) 1.114 C(5) 111.153 O(4) 60.000 Dihedral

H(13) C(6) 1.114 C(5) 111.152 H(12) 107.968 Pro-R

H(14) C(6) 1.115 C(5) 111.029 H(12) 107.690 Pro-S

H(10) C(5) 1.111 O(4) 106.700 C(6) 109.207 Pro-R

H(11) C(5) 1.111 O(4) 106.700 C(6) 109.206 Pro-S

H(7) C(1) 1.113 C(2) 109.470 O(3) 119.000 Dihedral

H(8) C(1) 1.113 C(2) 109.470 H(7) 109.000 Pro-R

H(9) C(1) 1.113 C(2) 109.470 H(7) 109.000 Pro-S

Bond Length

C(1)-C(2) 1.509 1.509

C(1)-H(7) 1.113 1.113

C(1)-H(8) 1.113 1.113

C(1)-H(9) 1.113 1.113

C(2)-O(3) 1.210 1.208

C(2)-O(4) 1.360 1.338

O(4)-C(5) 1.402 1.402

O(4)-Lp(15) 0.600 0.600

O(4)-Lp(16) 0.600 0.600

C(5)-C(6) 1.514 1.514

C(5)-H(10) 1.111 1.111

C(5)-H(11) 1.111 1.111

C(6)-H(12) 1.114 1.113

C(6)-H(13) 1.114 1.113

C(6)-H(14) 1.115 1.113

Bond Angles

C(1)-C(2) 1.509 1.509

C(1)-H(7) 1.113 1.113

C(1)-H(8) 1.113 1.113

C(1)-H(9) 1.113 1.113

C(2)-O(3) 1.210 1.208

C(2)-O(4) 1.360 1.338

O(4)-C(5) 1.402 1.402

O(4)-Lp(15) 0.600 0.600

O(4)-Lp(16) 0.600 0.600

C(5)-C(6) 1.514 1.514

C(5)-H(10) 1.111 1.111

C(5)-H(11) 1.111 1.111

C(6)-H(12) 1.114 1.113

C(6)-H(13) 1.114 1.113

C(6)-H(14) 1.115 1.113

C(2)-C(1)-H(7) 109.470 109.470

C(2)-C(1)-H(8) 109.470 109.470

C(2)-C(1)-H(9) 109.470 109.470

H(7)-C(1)-H(8) 109.000 109.000

H(7)-C(1)-H(9) 109.000 109.000

H(8)-C(1)-H(9) 110.413 109.000

C(1)-C(2)-O(3) 122.500 122.500

C(1)-C(2)-O(4) 107.100 107.100

O(3)-C(2)-O(4) 124.966 122.000

C(2)-O(4)-C(5) 109.900 109.900

C(2)-O(4)-Lp(15) 100.936 105.160

C(2)-O(4)-Lp(16) 100.938 105.160

C(5)-O(4)-Lp(15) 128.814 105.360

C(5)-O(4)-Lp(16) 84.827 105.360

Lp(15)-O(4)-Lp(16) 128.506 131.000

O(4)-C(5)-C(6) 107.400 107.400

O(4)-C(5)-H(10) 106.700 106.700

O(4)-C(5)-H(11) 106.700 106.700

C(6)-C(5)-H(10) 109.207 109.410

C(6)-C(5)-H(11) 109.206 109.410

H(10)-C(5)-H(11) 117.176 109.400

C(5)-C(6)-H(12) 111.153 110.000

C(5)-C(6)-H(13) 111.152 110.000

C(5)-C(6)-H(14) 111.029 110.000

H(12)-C(6)-H(13) 107.968 109.000

H(12)-C(6)-H(14) 107.690 109.000

H(13)-C(6)-H(14) 107.689 109.000

Property Server: ChemPropPro

Parameters: Method= Best Estimate

Boiling Point: 351.094 K

Melting Point: 176.67 K

Molar Refractivity: 22.1608 cm.cm.cm/mol

Vapor Pressure: 1284.74 Pa at 25 C

Water Solubility: 80300. mg/L

Property Server: ChemPropStd

Exact Mass: 88.0524 Grams / Mole

Molecular Weight: 88.1067 Atomic Mass Units

Property Server: MM2

Total Energy: 21.9881 Kcal/mol

Property Server: Topology Indices

Diameter: 4

Radius: 2

Total Connectivity: 0.288675