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

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

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/6-31G**
 hartrees
Energy at 0K-341.478558
Energy at 298.15K 
HF Energy-340.531585
Nuclear repulsion energy245.436716
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/6-31G**
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 3143 2947 53.61      
2 A1 2004 1879 604.50      
3 A1 1615 1514 6.00      
4 A1 1450 1360 4.19      
5 A1 1265 1186 241.15      
6 A1 989 927 15.31      
7 A1 856 802 40.08      
8 A1 739 693 0.64      
9 A2 3177 2979 0.00      
10 A2 1288 1207 0.00      
11 A2 1205 1130 0.00      
12 A2 193i 181i 0.00      
13 B1 3197 2998 49.92      
14 B1 1302 1221 1.61      
15 B1 887 832 1.99      
16 B1 769 721 29.69      
17 B1 132 124 2.23      
18 B2 3135 2940 25.89      
19 B2 1601 1501 1.49      
20 B2 1459 1368 21.61      
21 B2 1252 1174 17.38      
22 B2 1099 1031 304.98      
23 B2 769 721 0.20      
24 B2 516 484 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 16828.4 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 15778.3 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/6-31G**
ABC
0.26269 0.12814 0.08900

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
O2 0.000 0.000 2.053
O3 0.000 1.132 0.057
O4 0.000 -1.132 0.057
C5 0.000 0.774 -1.287
C6 0.000 -0.774 -1.287
H7 -0.885 1.185 -1.772
H8 0.885 1.185 -1.772
H9 0.885 -1.185 -1.772
H10 -0.885 -1.185 -1.772

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C11.18651.39141.39142.28852.28853.02483.02483.02483.0248
O21.18652.29442.29443.42883.42884.10114.10114.10114.1011
O31.39142.29442.26381.39142.33222.03302.03303.08183.0818
O41.39142.29442.26382.33221.39143.08183.08182.03302.0330
C52.28853.42881.39142.33221.54751.08991.08992.20332.2033
C62.28853.42882.33221.39141.54752.20332.20331.08991.0899
H73.02484.10112.03303.08181.08992.20331.77082.95812.3696
H83.02484.10112.03303.08181.08992.20331.77082.36962.9581
H93.02484.10113.08182.03302.20331.08992.95812.36961.7708
H103.02484.10113.08182.03302.20331.08992.36962.95811.7708

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 110.644 C1 O4 C6 110.644
O2 C1 O3 125.562 O2 C1 O4 125.562
O3 C1 O4 108.877 O3 C5 C6 104.917
O3 C5 H7 109.433 O3 C5 H8 109.433
O4 C6 C5 104.917 O4 C6 H9 109.433
O4 C6 H10 109.433 C5 C6 H9 112.157
C5 C6 H10 112.157 C6 C5 H7 112.157
C6 C5 H8 112.157 H7 C5 H8 108.653
H9 C6 H10 108.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability