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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-340.256654
Energy at 298.15K 
HF Energy-339.332746
Nuclear repulsion energy228.398765
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 QCISD/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 3357 3197 0.03      
2 A1 1959 1865 588.27      
3 A1 1719 1637 1.70      
4 A1 1216 1158 139.75      
5 A1 1143 1088 33.53      
6 A1 911 868 29.14      
7 A1 745 710 2.65      
8 A2 777 740 0.00      
9 A2 552 526 0.00      
10 B1 779 742 3.76      
11 B1 715 681 87.79      
12 B1 235 224 1.66      
13 B2 3331 3172 6.72      
14 B2 1395 1329 33.28      
15 B2 1122 1068 136.30      
16 B2 1095 1043 2.58      
17 B2 909 866 1.86      
18 B2 526 501 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 11243.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 10706.7 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 QCISD/6-31G*
ABC
0.31045 0.13833 0.09569

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.982
O3 0.000 1.113 -0.019
O4 0.000 -1.113 -0.019
C5 0.000 0.666 -1.336
C6 0.000 -0.666 -1.336
H7 0.000 1.417 -2.111
H8 0.000 -1.417 -2.111

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19621.37321.37322.22392.22393.22493.2249
O21.19622.28962.28963.38423.38424.33144.3314
O31.37322.28962.22511.39032.21332.11403.2826
O41.37322.28962.22512.21331.39033.28262.1140
C52.22393.38421.39032.21331.33281.07902.2230
C62.22393.38422.21331.39031.33282.22301.0790
H73.22494.33142.11403.28261.07902.22302.8342
H83.22494.33143.28262.11402.22301.07902.8342

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 107.171 C1 O4 C6 107.171
O2 C1 O3 125.885 O2 C1 O4 125.885
O3 C1 O4 108.229 O3 C5 C6 108.715
O3 C5 H7 117.203 O4 C6 C5 108.715
O4 C6 H8 117.203 C5 C6 H8 134.082
C6 C5 H7 134.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability