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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-340.357241
Energy at 298.15K 
HF Energy-339.382608
Nuclear repulsion energy228.256001
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/aug-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 3355 3236 0.27      
2 A1 1933 1864 740.98      
3 A1 1701 1641 5.01      
4 A1 1198 1155 162.73      
5 A1 1124 1084 34.47      
6 A1 910 877 36.70      
7 A1 747 721 4.46      
8 A2 806 777 0.00      
9 A2 565 545 0.00      
10 B1 798 770 7.11      
11 B1 723 697 82.73      
12 B1 237 228 0.83      
13 B2 3328 3209 9.43      
14 B2 1379 1330 38.43      
15 B2 1116 1077 133.24      
16 B2 1087 1048 0.02      
17 B2 905 873 1.05      
18 B2 532 514 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11221.2 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 10822.8 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 CCD/aug-cc-pVDZ
ABC
0.30936 0.13846 0.09565

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.978
O3 0.000 1.113 -0.016
O4 0.000 -1.113 -0.016
C5 0.000 0.671 -1.337
C6 0.000 -0.671 -1.337
H7 0.000 1.419 -2.122
H8 0.000 -1.419 -2.122

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19321.37141.37142.22522.22523.23473.2347
O21.19322.28392.28393.38223.38224.33874.3387
O31.37142.28392.22631.39282.21952.12793.2933
O41.37142.28392.22632.21951.39283.29332.1279
C52.22523.38221.39282.21951.34141.08462.2322
C62.22523.38222.21951.39281.34142.23221.0846
H73.23474.33872.12793.29331.08462.23222.8378
H83.23474.33873.29332.12792.23221.08462.8378

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 107.218 C1 O4 C6 107.218
O2 C1 O3 125.741 O2 C1 O4 125.741
O3 C1 O4 108.518 O3 C5 C6 108.523
O3 C5 H7 117.859 O4 C6 C5 108.523
O4 C6 H8 117.859 C5 C6 H8 133.618
C6 C5 H7 133.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability