return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-340.610778
Energy at 298.15K 
HF Energy-339.463978
Nuclear repulsion energy231.055514
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 MP3/6-311+G(3df,2p)
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 3372 3372 0.67      
2 A1 1985 1985 774.79      
3 A1 1711 1711 6.00      
4 A1 1233 1233 186.25      
5 A1 1152 1152 18.13      
6 A1 946 946 32.52      
7 A1 765 765 4.89      
8 A2 850 850 0.00      
9 A2 584 584 0.00      
10 B1 819 819 9.16      
11 B1 738 738 82.71      
12 B1 242 242 0.63      
13 B2 3347 3347 11.78      
14 B2 1416 1416 42.29      
15 B2 1150 1150 131.92      
16 B2 1117 1117 0.52      
17 B2 927 927 1.75      
18 B2 549 549 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 11450.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11450.6 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 MP3/6-311+G(3df,2p)
ABC
0.31757 0.14170 0.09798

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

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 1.955
O3 0.000 1.098 -0.016
O4 0.000 -1.098 -0.016
C5 0.000 0.663 -1.321
C6 0.000 -0.663 -1.321
H7 0.000 1.402 -2.097
H8 0.000 -1.402 -2.097

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17861.35431.35432.20032.20033.19753.1975
O21.17862.25652.25653.34313.34314.28814.2881
O31.35432.25652.19631.37612.19212.10333.2529
O41.35432.25652.19632.19211.37613.25292.1033
C52.20033.34311.37612.19211.32581.07142.2057
C62.20033.34312.19211.37611.32582.20571.0714
H73.19754.28812.10333.25291.07142.20572.8037
H83.19754.28813.25292.10332.20571.07142.8037

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 107.383 C1 O4 C6 107.383
O2 C1 O3 125.822 O2 C1 O4 125.822
O3 C1 O4 108.356 O3 C5 C6 108.439
O3 C5 H7 117.953 O4 C6 C5 108.439
O4 C6 H8 117.953 C5 C6 H8 133.608
C6 C5 H7 133.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability