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: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-338.068915
Energy at 298.15K 
HF Energy-337.422728
Nuclear repulsion energy222.423768
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 MP2=FULL/3-21G*
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 3378 3202 0.59      
2 A1 1856 1760 386.94      
3 A1 1603 1519 0.32      
4 A1 1192 1130 45.67      
5 A1 1051 997 92.75      
6 A1 803 762 41.93      
7 A1 717 679 2.78      
8 A2 831 788 0.00      
9 A2 558 529 0.00      
10 B1 761 721 23.19      
11 B1 701 664 81.96      
12 B1 232 220 3.66      
13 B2 3349 3174 5.35      
14 B2 1361 1290 1.01      
15 B2 1029 975 48.33      
16 B2 929 880 71.39      
17 B2 843 799 15.61      
18 B2 507 481 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 10849.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 10285.5 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 MP2=FULL/3-21G*
ABC
0.29462 0.13074 0.09056

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.823
O2 0.000 0.000 2.036
O3 0.000 1.152 -0.026
O4 0.000 -1.152 -0.026
C5 0.000 0.671 -1.374
C6 0.000 -0.671 -1.374
H7 0.000 1.407 -2.156
H8 0.000 -1.407 -2.156

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21261.43081.43082.29782.29783.29473.2947
O21.21262.36172.36173.47563.47564.42164.4216
O31.43082.36172.30311.43142.26722.14523.3290
O41.43082.36172.30312.26721.43143.32902.1452
C52.29783.47561.43142.26721.34221.07352.2201
C62.29783.47562.26721.43141.34222.22011.0735
H73.29474.42162.14523.32901.07352.22012.8139
H83.29474.42163.32902.14522.22011.07352.8139

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 106.795 C1 O4 C6 106.795
O2 C1 O3 126.408 O2 C1 O4 126.408
O3 C1 O4 107.184 O3 C5 C6 109.613
O3 C5 H7 117.113 O4 C6 C5 109.613
O4 C6 H8 117.113 C5 C6 H8 133.274
C6 C5 H7 133.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability