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

using model chemistry: CID/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-340.407989
Energy at 298.15K 
HF Energy-339.467688
Nuclear repulsion energy232.762281
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/cc-pVTZ
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 3463 3208 0.47      
2 A1 2046 1896 799.66      
3 A1 1799 1667 4.43      
4 A1 1283 1189 199.26      
5 A1 1200 1112 17.93      
6 A1 986 913 27.06      
7 A1 789 731 4.98      
8 A2 935 867 0.00      
9 A2 613 568 0.00      
10 B1 865 802 6.29      
11 B1 799 741 94.00      
12 B1 249 230 0.74      
13 B2 3434 3182 13.87      
14 B2 1472 1364 52.54      
15 B2 1198 1110 130.78      
16 B2 1152 1067 3.20      
17 B2 959 888 3.12      
18 B2 569 527 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11905.4 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 11030.4 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 CID/cc-pVTZ
ABC
0.32363 0.14342 0.09938

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

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 1.387 -2.085
H8 0.000 -1.387 -2.085

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17191.34371.34372.18562.18563.17583.1758
O21.17192.24182.24183.32233.32234.26094.2609
O31.34372.24182.17691.36752.17352.09053.2262
O41.34372.24182.17692.17351.36753.22622.0905
C52.18563.32231.36752.17351.31111.06332.1834
C62.18563.32232.17351.36751.31112.18341.0633
H73.17584.26092.09053.22621.06332.18342.7736
H83.17584.26093.22622.09052.18341.06332.7736

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 107.445 C1 O4 C6 107.445
O2 C1 O3 125.899 O2 C1 O4 125.899
O3 C1 O4 108.201 O3 C5 C6 108.455
O3 C5 H7 118.096 O4 C6 C5 108.455
O4 C6 H8 118.096 C5 C6 H8 133.449
C6 C5 H7 133.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability