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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-340.089061
Energy at 298.15K 
HF Energy-339.337191
Nuclear repulsion energy231.137569
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3472 3207 0.22      
2 A1 2054 1898 731.80      
3 A1 1807 1669 1.27      
4 A1 1278 1180 182.35      
5 A1 1201 1109 21.29      
6 A1 979 904 23.85      
7 A1 781 722 4.08      
8 A2 883 816 0.00      
9 A2 591 546 0.00      
10 B1 842 778 4.49      
11 B1 782 722 99.72      
12 B1 248 229 1.48      
13 B2 3445 3182 10.51      
14 B2 1466 1354 52.08      
15 B2 1192 1101 133.24      
16 B2 1153 1065 8.71      
17 B2 954 881 3.68      
18 B2 556 514 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 11841.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 10937.8 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 CID/6-31G*
ABC
0.31963 0.14124 0.09795

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
O2 0.000 0.000 1.960
O3 0.000 1.095 -0.018
O4 0.000 -1.095 -0.018
C5 0.000 0.659 -1.323
C6 0.000 -0.659 -1.323
H7 0.000 1.403 -2.093
H8 0.000 -1.403 -2.093

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18291.35301.35302.20132.20133.19443.1944
O21.18292.26062.26063.34873.34874.28874.2887
O31.35302.26062.18991.37642.18652.09793.2473
O41.35302.26062.18992.18651.37643.24732.0979
C52.20133.34871.37642.18651.31801.07032.2007
C62.20133.34872.18651.37641.31802.20071.0703
H73.19444.28872.09793.24731.07032.20072.8055
H83.19444.28873.24732.09792.20071.07032.8055

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 107.510 C1 O4 C6 107.510
O2 C1 O3 125.975 O2 C1 O4 125.975
O3 C1 O4 108.050 O3 C5 C6 108.465
O3 C5 H7 117.512 O4 C6 C5 108.465
O4 C6 H8 117.512 C5 C6 H8 134.022
C6 C5 H7 134.022
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability