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

using model chemistry: CCSD(T)/daug-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(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-340.416643
Energy at 298.15K 
HF Energy-339.381118
Nuclear repulsion energy226.837490
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(T)/daug-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 3324 3324        
2 A1 1874 1874        
3 A1 1650 1650        
4 A1 1169 1169        
5 A1 1094 1094        
6 A1 872 872        
7 A1 728 728        
8 A2 775 775        
9 A2 550 550        
10 B1 767 767        
11 B1 699 699        
12 B1 232 232        
13 B2 3298 3298        
14 B2 1344 1344        
15 B2 1077 1077        
16 B2 1035 1035        
17 B2 882 882        
18 B2 516 516        

Unscaled Zero Point Vibrational Energy (zpe) 10942.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10942.7 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(T)/daug-cc-pVDZ
ABC
0.30472 0.13690 0.09446

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.790
O2 0.000 0.000 1.991
O3 0.000 1.123 -0.018
O4 0.000 -1.123 -0.018
C5 0.000 0.675 -1.343
C6 0.000 -0.675 -1.343
H7 0.000 1.423 -2.130
H8 0.000 -1.423 -2.130

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20111.38301.38302.23732.23733.24803.2480
O21.20112.30132.30133.40183.40184.35954.3595
O31.38302.30132.24521.39902.23312.13303.3077
O41.38302.30132.24522.23311.39903.30772.1330
C52.23733.40181.39902.23311.34931.08582.2406
C62.23733.40182.23311.39901.34932.24061.0858
H73.24804.35952.13303.30771.08582.24062.8468
H83.24804.35953.30772.13302.24061.08582.8468

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 107.066 C1 O4 C6 107.066
O2 C1 O3 125.739 O2 C1 O4 125.739
O3 C1 O4 108.521 O3 C5 C6 108.673
O3 C5 H7 117.728 O4 C6 C5 108.673
O4 C6 H8 117.728 C5 C6 H8 133.599
C6 C5 H7 133.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability