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

using model chemistry: CCSD=FULL/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=FULL/TZVP
 hartrees
Energy at 0K-340.548004
Energy at 298.15K 
HF Energy-339.449879
Nuclear repulsion energy229.881619
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=FULL/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 3368 3191 0.14      
2 A1 1960 1857 701.90      
3 A1 1709 1619 3.69      
4 A1 1222 1158 160.68      
5 A1 1145 1085 38.11      
6 A1 921 873 36.36      
7 A1 759 719 4.22      
8 A2 756 716 0.00      
9 A2 534 506 0.00      
10 B1 776 736 4.75      
11 B1 708 671 86.17      
12 B1 219 208 1.20      
13 B2 3342 3166 10.04      
14 B2 1405 1331 38.58      
15 B2 1129 1069 133.58      
16 B2 1095 1038 9.39      
17 B2 915 867 0.46      
18 B2 541 513 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11252.4 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 10661.6 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=FULL/TZVP
ABC
0.31378 0.14038 0.09699

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.965
O3 0.000 1.107 -0.017
O4 0.000 -1.107 -0.017
C5 0.000 0.663 -1.327
C6 0.000 -0.663 -1.327
H7 0.000 1.405 -2.102
H8 0.000 -1.405 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18371.36491.36492.21052.21053.20733.2073
O21.18372.27052.27053.35853.35854.30284.3028
O31.36492.27052.21371.38312.20202.10573.2640
O41.36492.27052.21372.20201.38313.26402.1057
C52.21053.35851.38312.20201.32621.07242.2082
C62.21053.35852.20201.38311.32622.20821.0724
H73.20734.30282.10573.26401.07242.20822.8097
H83.20734.30283.26402.10572.20821.07242.8097

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 107.101 C1 O4 C6 107.101
O2 C1 O3 125.814 O2 C1 O4 125.814
O3 C1 O4 108.372 O3 C5 C6 108.713
O3 C5 H7 117.528 O4 C6 C5 108.713
O4 C6 H8 117.528 C5 C6 H8 133.759
C6 C5 H7 133.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability