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

using model chemistry: MP2=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes C2 1A

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-341.957731
Energy at 298.15K 
HF Energy-340.660439
Nuclear repulsion energy246.411976
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 MP2=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3116 2965 57.27      
2 A1 1915 1822 608.66      
3 A1 1582 1505 1.36      
4 A1 1419 1350 0.02      
5 A1 1222 1162 247.78      
6 A1 983 935 12.17      
7 A1 834 794 45.16      
8 A1 727 691 0.12      
9 A2 3144 2991 0.00      
10 A2 1293 1230 0.00      
11 A2 1186 1128 0.00      
12 A2 199i 189i 0.00      
13 B1 3167 3014 25.40      
14 B1 1304 1241 2.46      
15 B1 878 836 0.40      
16 B1 773 735 19.83      
17 B1 140 133 1.96      
18 B2 3109 2958 15.17      
19 B2 1565 1489 4.89      
20 B2 1429 1359 9.44      
21 B2 1213 1154 5.64      
22 B2 1038 988 305.53      
23 B2 748 712 2.35      
24 B2 510 485 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 16547.8 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 15743.6 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 MP2=FULL/aug-cc-pVTZ
ABC
0.26492 0.12911 0.08973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
O2 0.000 0.000 2.045
O3 0.000 1.128 0.056
O4 0.000 -1.128 0.056
C5 0.000 0.770 -1.283
C6 0.000 -0.770 -1.283
H7 -0.886 1.176 -1.762
H8 0.886 1.176 -1.762
H9 0.886 -1.176 -1.762
H10 -0.886 -1.176 -1.762

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C11.18251.38631.38632.27952.27953.00973.00973.00973.0097
O21.18252.28622.28623.41593.41594.08234.08234.08234.0823
O31.38632.28622.25531.38632.32242.02362.02363.06563.0656
O41.38632.28622.25532.32241.38633.06563.06562.02362.0236
C52.27953.41591.38632.32241.53941.08591.08592.19072.1907
C62.27953.41592.32241.38631.53942.19072.19071.08591.0859
H73.00974.08232.02363.06561.08592.19071.77122.94382.3514
H83.00974.08232.02363.06561.08592.19071.77122.35142.9438
H93.00974.08233.06562.02362.19071.08592.94382.35141.7712
H103.00974.08233.06562.02362.19071.08592.35142.94381.7712

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 110.602 C1 O4 C6 110.602
O2 C1 O3 125.566 O2 C1 O4 125.566
O3 C1 O4 108.869 O3 C5 C6 104.963
O3 C5 H7 109.279 O3 C5 H8 109.279
O4 C6 C5 104.963 O4 C6 H9 109.279
O4 C6 H10 109.279 C5 C6 H9 111.955
C5 C6 H10 111.955 C6 C5 H7 111.955
C6 C5 H8 111.955 H7 C5 H8 109.284
H9 C6 H10 109.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1
Energy calculated at MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-341.959054
Energy at 298.15K-341.965531
HF Energy-340.660331
Nuclear repulsion energy247.145296
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 MP2=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3169 3015 13.87      
2 A 3092 2942 31.70      
3 A 1918 1825 588.94      
4 A 1569 1493 1.78      
5 A 1427 1357 3.68      
6 A 1294 1231 20.05      
7 A 1222 1162 149.07      
8 A 1170 1113 70.61      
9 A 984 936 5.26      
10 A 830 789 49.66      
11 A 723 688 0.30      
12 A 170 162 0.55      
13 B 3180 3025 13.70      
14 B 3097 2946 32.11      
15 B 1558 1483 6.16      
16 B 1419 1350 7.69      
17 B 1300 1236 5.76      
18 B 1188 1130 5.24      
19 B 1033 983 272.75      
20 B 919 875 19.31      
21 B 780 743 20.05      
22 B 679 646 1.04      
23 B 511 486 0.34      
24 B 151 144 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 16690.5 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 15879.4 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 MP2=FULL/aug-cc-pVTZ
ABC
0.26692 0.12970 0.09127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.857
O2 0.000 0.000 2.039
O3 0.000 1.128 0.044
O4 0.000 -1.128 0.044
C5 0.215 0.730 -1.271
C6 -0.215 -0.730 -1.271
H7 -0.381 1.345 -1.935
H8 1.270 0.836 -1.517
H9 0.381 -1.345 -1.935
H10 -1.270 -0.836 -1.517

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8 H9 H10
C11.18211.39001.39002.25932.25933.12232.81923.12232.8192
O21.18212.29162.29163.39583.39584.21263.86764.21263.8676
O31.39002.29162.25501.39002.28552.02692.03343.18992.8116
O41.39002.29162.25502.28551.39003.18992.81162.02692.0334
C52.25933.39581.39002.28551.52131.08401.08892.18512.1716
C62.25933.39582.28551.39001.52132.18512.17161.08401.0889
H73.12234.21262.02693.18991.08402.18511.77752.79632.3920
H82.81923.86762.03342.81161.08892.17161.77752.39203.0406
H93.12234.21263.18992.02692.18511.08402.79632.39201.7775
H102.81923.86762.81162.03342.17161.08892.39203.04061.7775

picture of Ethylene carbonate state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 108.720 C1 O4 C6 108.720
O2 C1 O3 125.790 O2 C1 O4 125.790
O3 C1 O4 108.420 O3 C5 C6 103.355
O3 C5 H7 109.407 O3 C5 H8 109.630
O4 C6 C5 103.355 O4 C6 H9 109.407
O4 C6 H10 109.630 C5 C6 H9 112.934
C5 C6 H10 111.526 C6 C5 H7 112.934
C6 C5 H8 111.526 H7 C5 H8 109.779
H9 C6 H10 109.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability