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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-340.484793
Energy at 298.15K 
HF Energy-339.447287
Nuclear repulsion energy228.683117
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)/TZVP
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 3344 3219        
2 A1 1921 1849        
3 A1 1666 1603        
4 A1 1204 1159        
5 A1 1125 1083        
6 A1 889 855        
7 A1 752 724        
8 A2 700 674        
9 A2 506 487        
10 B1 745 717        
11 B1 672 647        
12 B1 215 207        
13 B2 3319 3195        
14 B2 1380 1328        
15 B2 1101 1060        
16 B2 1061 1021        
17 B2 899 865        
18 B2 526 506        

Unscaled Zero Point Vibrational Energy (zpe) 11012.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 10599.5 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)/TZVP
ABC
0.30977 0.13908 0.09599

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
O2 0.000 0.000 1.975
O3 0.000 1.114 -0.019
O4 0.000 -1.114 -0.019
C5 0.000 0.667 -1.333
C6 0.000 -0.667 -1.333
H7 0.000 1.411 -2.108
H8 0.000 -1.411 -2.108

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19001.37411.37412.22062.22063.21943.2194
O21.19002.28432.28433.37463.37464.32064.3206
O31.37412.28432.22881.38822.21372.11073.2780
O41.37412.28432.22882.21371.38823.27802.1107
C52.22063.37461.38822.21371.33401.07482.2182
C62.22063.37462.21371.38821.33402.21821.0748
H73.21944.32062.11073.27801.07482.21822.8223
H83.21944.32063.27802.11072.21821.07482.8223

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 107.005 C1 O4 C6 107.005
O2 C1 O3 125.807 O2 C1 O4 125.807
O3 C1 O4 108.386 O3 C5 C6 108.802
O3 C5 H7 117.385 O4 C6 C5 108.802
O4 C6 H8 117.385 C5 C6 H8 133.813
C6 C5 H7 133.813
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability