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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-340.314472
Energy at 298.15K 
HF Energy-339.360361
Nuclear repulsion energy228.749799
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 CCSD=FULL/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 3361 3361 0.08      
2 A1 1978 1978 639.21      
3 A1 1711 1711 3.89      
4 A1 1212 1212 172.70      
5 A1 1132 1132 9.17      
6 A1 917 917 32.13      
7 A1 750 750 3.34      
8 A2 818 818 0.00      
9 A2 570 570 0.00      
10 B1 801 801 7.17      
11 B1 729 729 75.58      
12 B1 236 236 1.31      
13 B2 3334 3334 8.46      
14 B2 1395 1395 50.28      
15 B2 1125 1125 124.54      
16 B2 1095 1095 0.50      
17 B2 914 914 1.39      
18 B2 538 538 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11307.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11307.3 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 CCSD=FULL/cc-pVDZ
ABC
0.30920 0.13947 0.09612

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
O2 0.000 0.000 1.972
O3 0.000 1.114 -0.017
O4 0.000 -1.114 -0.017
C5 0.000 0.671 -1.330
C6 0.000 -0.671 -1.330
H7 0.000 1.418 -2.117
H8 0.000 -1.418 -2.117

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19021.37081.37082.21622.21623.22783.2278
O21.19022.28012.28013.36983.36984.32874.3287
O31.37082.28012.22721.38552.21522.12223.2893
O41.37082.28012.22722.21521.38553.28932.1222
C52.21623.36981.38552.21521.34141.08552.2322
C62.21623.36982.21521.38551.34142.23221.0855
H73.22784.32872.12223.28931.08552.23222.8359
H83.22784.32873.28932.12222.23221.08552.8359

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 107.030 C1 O4 C6 107.030
O2 C1 O3 125.673 O2 C1 O4 125.673
O3 C1 O4 108.654 O3 C5 C6 108.643
O3 C5 H7 117.855 O4 C6 C5 108.643
O4 C6 H8 117.855 C5 C6 H8 133.502
C6 C5 H7 133.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability