return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-340.605965
Energy at 298.15K 
HF Energy-339.465526
Nuclear repulsion energy230.562498
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 CCD/cc-pVTZ
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 3360 3137 0.21      
2 A1 1982 1851 702.94      
3 A1 1721 1607 3.95      
4 A1 1229 1148 175.64      
5 A1 1150 1074 20.63      
6 A1 936 874 32.29      
7 A1 761 710 4.27      
8 A2 856 799 0.00      
9 A2 583 544 0.00      
10 B1 817 763 6.33      
11 B1 745 695 81.76      
12 B1 239 224 0.95      
13 B2 3333 3112 9.94      
14 B2 1413 1319 41.50      
15 B2 1144 1068 131.85      
16 B2 1114 1040 0.11      
17 B2 922 861 1.84      
18 B2 548 511 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11425.7 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 10668.1 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 CCD/cc-pVTZ
ABC
0.31591 0.14117 0.09757

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.960
O3 0.000 1.102 -0.016
O4 0.000 -1.102 -0.016
C5 0.000 0.662 -1.323
C6 0.000 -0.662 -1.323
H7 0.000 1.400 -2.101
H8 0.000 -1.400 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18151.35891.35892.20342.20343.20093.2009
O21.18152.26272.26273.34913.34914.29464.2946
O31.35892.26272.20491.37912.19612.10523.2566
O41.35892.26272.20492.19611.37913.25662.1052
C52.20343.34911.37912.19611.32481.07142.2039
C62.20343.34912.19611.37911.32482.20391.0714
H73.20094.29462.10523.25661.07142.20392.7998
H83.20094.29463.25662.10522.20391.07142.7998

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 107.168 C1 O4 C6 107.168
O2 C1 O3 125.777 O2 C1 O4 125.777
O3 C1 O4 108.446 O3 C5 C6 108.610
O3 C5 H7 117.890 O4 C6 C5 108.610
O4 C6 H8 117.890 C5 C6 H8 133.501
C6 C5 H7 133.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability