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All results from a given calculation for C3H2O3 (vinylene carbonate)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-340.133826
Energy at 298.15K 
HF Energy-339.364121
Nuclear repulsion energy231.124885
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 CID/cc-pVDZ
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 3460 3197 0.34      
2 A1 2056 1899 768.39      
3 A1 1794 1658 3.40      
4 A1 1269 1173 204.37      
5 A1 1181 1091 5.50      
6 A1 974 900 26.69      
7 A1 781 721 4.43      
8 A2 903 834 0.00      
9 A2 601 555 0.00      
10 B1 853 788 8.50      
11 B1 785 726 87.78      
12 B1 246 228 1.23      
13 B2 3431 3171 13.07      
14 B2 1457 1346 68.61      
15 B2 1184 1094 124.68      
16 B2 1143 1056 6.09      
17 B2 953 881 2.65      
18 B2 562 519 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11815.8 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 10917.8 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 CID/cc-pVDZ
ABC
0.31756 0.14187 0.09806

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
O2 0.000 0.000 1.955
O3 0.000 1.098 -0.016
O4 0.000 -1.098 -0.016
C5 0.000 0.663 -1.319
C6 0.000 -0.663 -1.319
H7 0.000 1.405 -2.101
H8 0.000 -1.405 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17901.35351.35352.19752.19753.20173.2017
O21.17902.25582.25583.34063.34064.29244.2924
O31.35352.25582.19561.37402.19092.10793.2575
O41.35352.25582.19562.19091.37403.25752.1079
C52.19753.34061.37402.19091.32631.07772.2107
C62.19753.34062.19091.37401.32632.21071.0777
H73.20174.29242.10793.25751.07772.21072.8093
H83.20174.29243.25752.10792.21071.07772.8093

picture of vinylene carbonate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 C5 107.354 C1 O4 C6 107.354
O2 C1 O3 125.796 O2 C1 O4 125.796
O3 C1 O4 108.408 O3 C5 C6 108.442
O3 C5 H7 118.082 O4 C6 C5 108.442
O4 C6 H8 118.082 C5 C6 H8 133.475
C6 C5 H7 133.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability