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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-340.476245
Energy at 298.15K 
HF Energy-339.370885
Nuclear repulsion energy229.957896
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(2df,p)
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 0.34      
2 A1 1971 1867 597.48      
3 A1 1712 1622 2.63      
4 A1 1220 1156 144.27      
5 A1 1142 1081 24.24      
6 A1 922 874 28.09      
7 A1 753 713 3.06      
8 A2 818 775 0.00      
9 A2 576 545 0.00      
10 B1 814 771 7.32      
11 B1 742 703 72.35      
12 B1 238 226 1.07      
13 B2 3340 3164 10.19      
14 B2 1395 1322 33.69      
15 B2 1126 1067 116.21      
16 B2 1094 1036 2.60      
17 B2 915 867 1.89      
18 B2 536 508 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 11340.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 10744.3 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(2df,p)
ABC
0.31347 0.14064 0.09708

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.964
O3 0.000 1.107 -0.017
O4 0.000 -1.107 -0.017
C5 0.000 0.664 -1.326
C6 0.000 -0.664 -1.326
H7 0.000 1.409 -2.100
H8 0.000 -1.409 -2.100

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18521.36341.36342.20702.20703.20503.2050
O21.18522.26952.26953.35623.35624.30124.3012
O31.36342.26952.21371.38142.20202.10443.2658
O41.36342.26952.21372.20201.38143.26582.1044
C52.20703.35621.38142.20201.32831.07412.2127
C62.20703.35622.20201.38141.32832.21271.0741
H73.20504.30122.10443.26581.07412.21272.8176
H83.20504.30123.26582.10442.21271.07412.8176

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 107.036 C1 O4 C6 107.036
O2 C1 O3 125.727 O2 C1 O4 125.727
O3 C1 O4 108.546 O3 C5 C6 108.691
O3 C5 H7 117.418 O4 C6 C5 108.691
O4 C6 H8 117.418 C5 C6 H8 133.891
C6 C5 H7 133.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability