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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-340.303120
Energy at 298.15K 
HF Energy-339.335382
Nuclear repulsion energy227.873009
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 CCSD(T)/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 3379 3205        
2 A1 1943 1843        
3 A1 1690 1603        
4 A1 1207 1145        
5 A1 1132 1074        
6 A1 897 851        
7 A1 735 697        
8 A2 756 717        
9 A2 540 512        
10 B1 762 723        
11 B1 697 661        
12 B1 235 223        
13 B2 3354 3181        
14 B2 1392 1320        
15 B2 1109 1052        
16 B2 1077 1021        
17 B2 898 852        
18 B2 518 491        

Unscaled Zero Point Vibrational Energy (zpe) 11160.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 10585.3 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 CCSD(T)/6-31G**
ABC
0.30842 0.13779 0.09524

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.986
O3 0.000 1.117 -0.021
O4 0.000 -1.117 -0.021
C5 0.000 0.669 -1.338
C6 0.000 -0.669 -1.338
H7 0.000 1.413 -2.114
H8 0.000 -1.413 -2.114

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19911.37811.37812.22842.22843.22683.2268
O21.19912.29662.29663.39133.39134.33674.3367
O31.37812.29662.23311.39142.21932.11393.2833
O41.37812.29662.23312.21931.39143.28332.1139
C52.22843.39131.39142.21931.33871.07452.2222
C62.22843.39132.21931.39141.33872.22221.0745
H73.22684.33672.11393.28331.07452.22222.8265
H83.22684.33673.28332.11392.22221.07452.8265

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 107.141 C1 O4 C6 107.141
O2 C1 O3 125.888 O2 C1 O4 125.888
O3 C1 O4 108.224 O3 C5 C6 108.747
O3 C5 H7 117.441 O4 C6 C5 108.747
O4 C6 H8 117.441 C5 C6 H8 133.812
C6 C5 H7 133.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability