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

using model chemistry: CID/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-340.419038
Energy at 298.15K 
HF Energy-339.482416
Nuclear repulsion energy232.800226
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/Def2TZVPP
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 3467 3467 0.61      
2 A1 2039 2039 822.69      
3 A1 1798 1798 5.11      
4 A1 1281 1281 202.64      
5 A1 1200 1200 20.43      
6 A1 985 985 28.43      
7 A1 789 789 5.08      
8 A2 934 934 0.00      
9 A2 612 612 0.00      
10 B1 864 864 5.10      
11 B1 800 800 95.51      
12 B1 248 248 0.61      
13 B2 3438 3438 14.24      
14 B2 1470 1470 51.26      
15 B2 1195 1195 133.08      
16 B2 1150 1150 1.71      
17 B2 958 958 2.89      
18 B2 568 568 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11897.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11897.9 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 CID/Def2TZVPP
ABC
0.32385 0.14343 0.09940

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
O2 0.000 0.000 1.944
O3 0.000 1.088 -0.016
O4 0.000 -1.088 -0.016
C5 0.000 0.656 -1.313
C6 0.000 -0.656 -1.313
H7 0.000 1.388 -2.084
H8 0.000 -1.388 -2.084

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17141.34341.34342.18602.18603.17573.1757
O21.17142.24122.24123.32213.32214.26024.2602
O31.34342.24122.17581.36752.17312.09003.2259
O41.34342.24122.17582.17311.36753.22592.0900
C52.18603.32211.36752.17311.31101.06322.1837
C62.18603.32212.17311.36751.31102.18371.0632
H73.17574.26022.09003.22591.06322.18372.7751
H83.17574.26023.22592.09002.18371.06322.7751

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 107.488 C1 O4 C6 107.488
O2 C1 O3 125.921 O2 C1 O4 125.921
O3 C1 O4 108.158 O3 C5 C6 108.433
O3 C5 H7 118.058 O4 C6 C5 108.433
O4 C6 H8 118.058 C5 C6 H8 133.509
C6 C5 H7 133.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability