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

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-340.241620
Energy at 298.15K 
HF Energy-339.334100
Nuclear repulsion energy229.035187
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/6-31G*
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 3365 3185 0.04      
2 A1 1995 1888 635.25      
3 A1 1731 1638 1.30      
4 A1 1229 1163 160.80      
5 A1 1154 1092 24.77      
6 A1 932 882 28.58      
7 A1 755 714 3.35      
8 A2 788 745 0.00      
9 A2 557 527 0.00      
10 B1 792 749 6.44      
11 B1 722 683 86.39      
12 B1 239 226 1.77      
13 B2 3339 3161 7.02      
14 B2 1410 1335 39.86      
15 B2 1144 1082 135.63      
16 B2 1120 1060 7.59      
17 B2 918 869 2.44      
18 B2 536 508 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 11361.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 10753.8 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 CCD/6-31G*
ABC
0.31239 0.13908 0.09624

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.783
O2 0.000 0.000 1.976
O3 0.000 1.108 -0.018
O4 0.000 -1.108 -0.018
C5 0.000 0.665 -1.333
C6 0.000 -0.665 -1.333
H7 0.000 1.416 -2.108
H8 0.000 -1.416 -2.108

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19221.36781.36782.21862.21863.21933.2193
O21.19222.28102.28103.37493.37494.32204.3220
O31.36782.28102.21671.38762.20812.11233.2770
O41.36782.28102.21672.20811.38763.27702.1123
C52.21863.37491.38762.20811.33081.07862.2208
C62.21863.37492.20811.38761.33082.22081.0786
H73.21934.32202.11233.27701.07862.22082.8316
H83.21934.32203.27702.11232.22081.07862.8316

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 107.255 C1 O4 C6 107.255
O2 C1 O3 125.870 O2 C1 O4 125.870
O3 C1 O4 108.260 O3 C5 C6 108.616
O3 C5 H7 117.301 O4 C6 C5 108.616
O4 C6 H8 117.301 C5 C6 H8 134.084
C6 C5 H7 134.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability