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: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-340.865487
Energy at 298.15K 
HF Energy-340.555927
Nuclear repulsion energy228.660155
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 B2PLYP=FULL/6-31G*
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 3198 0.06      
2 A1 1939 1839 565.18      
3 A1 1688 1601 1.56      
4 A1 1206 1144 126.30      
5 A1 1137 1078 30.42      
6 A1 899 852 30.34      
7 A1 740 702 2.42      
8 A2 792 751 0.00      
9 A2 567 538 0.00      
10 B1 772 732 0.35      
11 B1 713 676 83.06      
12 B1 244 232 1.13      
13 B2 3348 3175 7.05      
14 B2 1385 1314 26.17      
15 B2 1110 1052 93.82      
16 B2 1047 993 42.16      
17 B2 904 857 0.44      
18 B2 521 494 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11190.8 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10613.3 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 B2PLYP=FULL/6-31G*
ABC
0.31123 0.13851 0.09585

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.982
O3 0.000 1.111 -0.023
O4 0.000 -1.111 -0.023
C5 0.000 0.666 -1.333
C6 0.000 -0.666 -1.333
H7 0.000 1.413 -2.108
H8 0.000 -1.413 -2.108

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19561.37491.37492.22212.22213.22093.2209
O21.19562.29272.29273.38173.38174.32724.3272
O31.37492.29272.22211.38352.20792.10643.2733
O41.37492.29272.22212.20791.38353.27332.1064
C52.22213.38171.38352.20791.33241.07572.2184
C62.22213.38172.20791.38351.33242.21841.0757
H73.22094.32722.10643.27331.07572.21842.8251
H83.22094.32723.27332.10642.21841.07572.8251

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 107.333 C1 O4 C6 107.333
O2 C1 O3 126.090 O2 C1 O4 126.090
O3 C1 O4 107.821 O3 C5 C6 108.757
O3 C5 H7 117.311 O4 C6 C5 108.757
O4 C6 H8 117.311 C5 C6 H8 133.932
C6 C5 H7 133.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability