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All results from a given calculation for C2H4CO3 (Ethylene carbonate)

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-341.495983
Energy at 298.15K 
HF Energy-340.538707
Nuclear repulsion energy245.110950
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3144 2963 57.43      
2 A1 1969 1856 683.80      
3 A1 1607 1515 4.04      
4 A1 1447 1363 2.09      
5 A1 1256 1183 256.79      
6 A1 985 928 16.32      
7 A1 845 796 45.50      
8 A1 734 691 0.70      
9 A2 3179 2996 0.00      
10 A2 1282 1208 0.00      
11 A2 1202 1132 0.00      
12 A2 200i 189i 0.00      
13 B1 3200 3015 38.71      
14 B1 1295 1221 2.91      
15 B1 882 831 1.33      
16 B1 766 722 29.72      
17 B1 122 115 2.78      
18 B2 3137 2956 21.02      
19 B2 1593 1501 2.94      
20 B2 1453 1369 18.23      
21 B2 1242 1171 14.73      
22 B2 1081 1019 322.75      
23 B2 765 721 0.96      
24 B2 512 483 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16749.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 15782.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/6-31+G**
ABC
0.26209 0.12774 0.08875

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.868
O2 0.000 0.000 2.056
O3 0.000 1.133 0.057
O4 0.000 -1.133 0.057
C5 0.000 0.774 -1.290
C6 0.000 -0.774 -1.290
H7 -0.887 1.186 -1.771
H8 0.887 1.186 -1.771
H9 0.887 -1.186 -1.771
H10 -0.887 -1.186 -1.771

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C11.18811.39401.39402.29282.29283.02613.02613.02613.0261
O21.18812.29842.29843.43473.43474.10364.10364.10364.1036
O31.39402.29842.26691.39402.33512.03202.03203.08343.0834
O41.39402.29842.26692.33511.39403.08343.08342.03202.0320
C52.29283.43471.39402.33511.54811.08971.08972.20462.2046
C62.29283.43472.33511.39401.54812.20462.20461.08971.0897
H73.02614.10362.03203.08341.08972.20461.77352.96222.3726
H83.02614.10362.03203.08341.08972.20461.77352.37262.9622
H93.02614.10363.08342.03202.20461.08972.96222.37261.7735
H103.02614.10363.08342.03202.20461.08972.37262.96221.7735

picture of Ethylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 110.655 C1 O4 C6 110.655
O2 C1 O3 125.597 O2 C1 O4 125.597
O3 C1 O4 108.805 O3 C5 C6 104.943
O3 C5 H7 109.187 O3 C5 H8 109.187
O4 C6 C5 104.943 O4 C6 H9 109.187
O4 C6 H10 109.187 C5 C6 H9 112.231
C5 C6 H10 112.231 C6 C5 H7 112.231
C6 C5 H8 112.231 H7 C5 H8 108.937
H9 C6 H10 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability