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

using model chemistry: CCSD/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 CCSD/aug-cc-pVDZ
 hartrees
Energy at 0K-340.368297
Energy at 298.15K 
HF Energy-339.381729
Nuclear repulsion energy227.844267
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/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 3350 3227 0.32      
2 A1 1912 1842 713.72      
3 A1 1694 1632 5.47      
4 A1 1190 1146 148.84      
5 A1 1117 1076 40.11      
6 A1 898 865 36.47      
7 A1 742 714 4.07      
8 A2 796 767 0.00      
9 A2 561 541 0.00      
10 B1 790 761 6.00      
11 B1 718 692 83.07      
12 B1 234 225 0.80      
13 B2 3323 3201 9.71      
14 B2 1369 1319 35.01      
15 B2 1105 1065 128.18      
16 B2 1070 1031 1.16      
17 B2 899 867 0.83      
18 B2 527 507 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11146.9 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 10738.9 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/aug-cc-pVDZ
ABC
0.30807 0.13799 0.09530

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.982
O3 0.000 1.116 -0.016
O4 0.000 -1.116 -0.016
C5 0.000 0.671 -1.339
C6 0.000 -0.671 -1.339
H7 0.000 1.420 -2.124
H8 0.000 -1.420 -2.124

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19561.37491.37492.22872.22873.23813.2381
O21.19562.28912.28913.38793.38794.34444.3444
O31.37492.28912.23201.39502.22322.12913.2971
O41.37492.28912.23202.22321.39503.29712.1291
C52.22873.38791.39502.22321.34251.08482.2336
C62.22873.38792.22321.39501.34252.23361.0848
H73.23814.34442.12913.29711.08482.23362.8396
H83.23814.34443.29712.12912.23361.08482.8396

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 107.143 C1 O4 C6 107.143
O2 C1 O3 125.735 O2 C1 O4 125.735
O3 C1 O4 108.530 O3 C5 C6 108.592
O3 C5 H7 117.774 O4 C6 C5 108.592
O4 C6 H8 117.774 C5 C6 H8 133.634
C6 C5 H7 133.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability