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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-340.628269
Energy at 298.15K 
HF Energy-339.479608
Nuclear repulsion energy230.217006
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/Def2TZVPP
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 3358 3358 0.34      
2 A1 1956 1956 699.36      
3 A1 1711 1711 4.88      
4 A1 1220 1220 167.03      
5 A1 1144 1144 28.08      
6 A1 925 925 33.63      
7 A1 755 755 4.03      
8 A2 842 842 0.00      
9 A2 579 579 0.00      
10 B1 807 807 4.37      
11 B1 739 739 83.59      
12 B1 236 236 0.78      
13 B2 3331 3331 10.31      
14 B2 1402 1402 37.56      
15 B2 1131 1131 128.02      
16 B2 1097 1097 2.07      
17 B2 916 916 1.42      
18 B2 541 541 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11344.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11344.8 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 CCSD/Def2TZVPP
ABC
0.31489 0.14075 0.09727

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.963
O3 0.000 1.104 -0.017
O4 0.000 -1.104 -0.017
C5 0.000 0.663 -1.325
C6 0.000 -0.663 -1.325
H7 0.000 1.402 -2.101
H8 0.000 -1.402 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18321.36161.36162.20692.20693.20383.2038
O21.18322.26682.26683.35433.35434.29894.2989
O31.36162.26682.20891.38102.19922.10553.2599
O41.36162.26682.20892.19921.38103.25992.1055
C52.20693.35431.38102.19921.32601.07152.2060
C62.20693.35432.19921.38101.32602.20601.0715
H73.20384.29892.10553.25991.07152.20602.8041
H83.20384.29893.25992.10552.20601.07152.8041

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 107.151 C1 O4 C6 107.151
O2 C1 O3 125.792 O2 C1 O4 125.792
O3 C1 O4 108.415 O3 C5 C6 108.642
O3 C5 H7 117.747 O4 C6 C5 108.642
O4 C6 H8 117.747 C5 C6 H8 133.611
C6 C5 H7 133.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability