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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.150993
HF Energy-0.150993
Nuclear repulsion energy148.640684
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 PM3
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 3139 3058 74.48      
2 A1 2047 1994 575.33      
3 A1 1743 1697 3.21      
4 A1 1221 1189 61.26      
5 A1 1037 1010 43.19      
6 A1 917 894 14.70      
7 A1 673 655 1.17      
8 A2 878 855 0.00      
9 A2 477 465 0.00      
10 B1 779 758 59.38      
11 B1 627 611 58.56      
12 B1 220 214 0.31      
13 B2 3119 3038 98.44      
14 B2 1393 1357 106.69      
15 B2 1222 1190 19.70      
16 B2 978 953 33.45      
17 B2 872 850 4.84      
18 B2 363 353 8.73      

Unscaled Zero Point Vibrational Energy (zpe) 10852.1 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 10569.9 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 PM3
ABC
0.30195 0.13770 0.09457

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

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 1.987
O3 0.000 1.127 -0.019
O4 0.000 -1.127 -0.019
C5 0.000 0.676 -1.341
C6 0.000 -0.676 -1.341
H7 0.000 1.449 -2.104
H8 0.000 -1.449 -2.104

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20051.38531.38532.23172.23173.23273.2327
O21.20052.30092.30093.39543.39544.33944.3394
O31.38532.30092.25411.39642.23532.10903.3137
O41.38532.30092.25412.23531.39643.31372.1090
C52.23173.39541.39642.23531.35161.08622.2577
C62.23173.39542.23531.39641.35162.25771.0862
H73.23274.33942.10903.31371.08622.25772.8982
H83.23274.33943.31372.10902.25771.08622.8982

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 106.697 C1 O4 C6 106.697
O2 C1 O3 125.552 O2 C1 O4 125.552
O3 C1 O4 108.895 O3 C5 C6 108.855
O3 C5 H7 115.751 O4 C6 C5 108.855
O4 C6 H8 115.751 C5 C6 H8 135.393
C6 C5 H7 135.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability