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

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-340.305398
Energy at 298.15K 
HF Energy-339.359495
Nuclear repulsion energy228.353794
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 QCISD/cc-pVDZ
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 3353 3217 0.05      
2 A1 1960 1881 618.53      
3 A1 1705 1636 4.04      
4 A1 1204 1155 164.44      
5 A1 1126 1081 11.37      
6 A1 906 869 33.02      
7 A1 744 714 2.97      
8 A2 811 778 0.00      
9 A2 567 544 0.00      
10 B1 793 761 6.21      
11 B1 724 695 76.34      
12 B1 234 224 1.32      
13 B2 3326 3191 8.34      
14 B2 1387 1331 46.36      
15 B2 1116 1071 121.99      
16 B2 1083 1039 3.97      
17 B2 908 871 1.08      
18 B2 533 511 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11240.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10784.4 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 QCISD/cc-pVDZ
ABC
0.30800 0.13902 0.09579

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.976
O3 0.000 1.116 -0.018
O4 0.000 -1.116 -0.018
C5 0.000 0.671 -1.332
C6 0.000 -0.671 -1.332
H7 0.000 1.419 -2.120
H8 0.000 -1.419 -2.120

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19231.37401.37402.21962.21963.23223.2322
O21.19232.28482.28483.37533.37534.33514.3351
O31.37402.28482.23231.38752.21872.12433.2939
O41.37402.28482.23232.21871.38753.29392.1243
C52.21963.37531.38752.21871.34281.08662.2344
C62.21963.37532.21871.38751.34282.23441.0866
H73.23224.33512.12433.29391.08662.23442.8387
H83.23224.33513.29392.12432.23441.08662.8387

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 106.979 C1 O4 C6 106.979
O2 C1 O3 125.674 O2 C1 O4 125.674
O3 C1 O4 108.652 O3 C5 C6 108.695
O3 C5 H7 117.809 O4 C6 C5 108.695
O4 C6 H8 117.809 C5 C6 H8 133.496
C6 C5 H7 133.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability