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

using model chemistry: QCISD/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 QCISD/daug-cc-pVDZ
 hartrees
Energy at 0K-340.378498
Energy at 298.15K 
HF Energy-339.383397
Nuclear repulsion energy227.649351
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 QCISD/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 3345 3345 0.32      
2 A1 1899 1899 694.79      
3 A1 1689 1689 5.79      
4 A1 1186 1186 137.15      
5 A1 1111 1111 46.67      
6 A1 891 891 37.43      
7 A1 738 738 3.73      
8 A2 808 808 0.00      
9 A2 561 561 0.00      
10 B1 786 786 3.43      
11 B1 722 722 82.69      
12 B1 233 233 0.80      
13 B2 3318 3318 9.69      
14 B2 1363 1363 32.41      
15 B2 1097 1097 124.43      
16 B2 1060 1060 4.35      
17 B2 896 896 0.55      
18 B2 524 524 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11113.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11113.7 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 QCISD/daug-cc-pVDZ
ABC
0.30749 0.13775 0.09513

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.984
O3 0.000 1.117 -0.017
O4 0.000 -1.117 -0.017
C5 0.000 0.671 -1.340
C6 0.000 -0.671 -1.340
H7 0.000 1.419 -2.125
H8 0.000 -1.419 -2.125

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19701.37671.37672.23022.23023.23923.2392
O21.19702.29192.29193.39093.39094.34694.3469
O31.37672.29192.23491.39592.22482.12933.2978
O41.37672.29192.23492.22481.39593.29782.1293
C52.23023.39091.39592.22481.34281.08402.2329
C62.23023.39092.22481.39591.34282.23291.0840
H73.23924.34692.12933.29781.08402.23292.8377
H83.23924.34693.29782.12932.23291.08402.8377

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 107.102 C1 O4 C6 107.102
O2 C1 O3 125.737 O2 C1 O4 125.737
O3 C1 O4 108.526 O3 C5 C6 108.635
O3 C5 H7 117.772 O4 C6 C5 108.635
O4 C6 H8 117.772 C5 C6 H8 133.593
C6 C5 H7 133.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability