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

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-340.383702
Energy at 298.15K 
HF Energy-339.416043
Nuclear repulsion energy230.068547
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/6-311G*
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 3339 3189 0.08      
2 A1 1995 1906 683.09      
3 A1 1710 1633 2.38      
4 A1 1228 1173 188.62      
5 A1 1147 1095 9.58      
6 A1 934 892 29.84      
7 A1 758 724 4.04      
8 A2 800 764 0.00      
9 A2 567 541 0.00      
10 B1 808 772 9.27      
11 B1 724 691 87.78      
12 B1 234 223 1.60      
13 B2 3312 3163 7.54      
14 B2 1404 1341 49.52      
15 B2 1135 1084 140.27      
16 B2 1116 1066 1.54      
17 B2 924 883 0.97      
18 B2 547 522 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11340.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10831.1 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/6-311G*
ABC
0.31382 0.14078 0.09718

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.962
O3 0.000 1.105 -0.016
O4 0.000 -1.105 -0.016
C5 0.000 0.666 -1.326
C6 0.000 -0.666 -1.326
H7 0.000 1.414 -2.102
H8 0.000 -1.414 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18191.36201.36202.20822.20823.21023.2102
O21.18192.26592.26593.35413.35414.30294.3029
O31.36202.26592.20971.38072.20202.10853.2700
O41.36202.26592.20972.20201.38073.27002.1085
C52.20823.35411.38072.20201.33161.07812.2197
C62.20823.35412.20201.38071.33162.21971.0781
H73.21024.30292.10853.27001.07812.21972.8271
H83.21024.30293.27002.10852.21971.07812.8271

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 107.246 C1 O4 C6 107.246
O2 C1 O3 125.786 O2 C1 O4 125.786
O3 C1 O4 108.427 O3 C5 C6 108.541
O3 C5 H7 117.548 O4 C6 C5 108.541
O4 C6 H8 117.548 C5 C6 H8 133.911
C6 C5 H7 133.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability