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

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-340.472427
Energy at 298.15K 
HF Energy-339.371278
Nuclear repulsion energy230.182260
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/6-31G(2df,p)
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 3371 3187 0.40      
2 A1 1985 1877 615.71      
3 A1 1716 1623 2.46      
4 A1 1224 1158 151.63      
5 A1 1146 1083 21.93      
6 A1 930 879 27.54      
7 A1 757 716 3.40      
8 A2 821 776 0.00      
9 A2 577 545 0.00      
10 B1 819 774 8.24      
11 B1 744 703 71.69      
12 B1 239 226 1.08      
13 B2 3343 3161 10.25      
14 B2 1401 1325 36.30      
15 B2 1133 1071 118.13      
16 B2 1102 1042 0.32      
17 B2 919 869 2.16      
18 B2 540 510 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 11383.2 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 10762.8 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/6-31G(2df,p)
ABC
0.31414 0.14091 0.09728

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
O2 0.000 0.000 1.962
O3 0.000 1.105 -0.017
O4 0.000 -1.105 -0.017
C5 0.000 0.664 -1.325
C6 0.000 -0.664 -1.325
H7 0.000 1.408 -2.099
H8 0.000 -1.408 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18371.36161.36162.20522.20523.20313.2031
O21.18372.26642.26643.35303.35304.29784.2978
O31.36162.26642.21081.38052.20032.10393.2639
O41.36162.26642.21082.20031.38053.26392.1039
C52.20523.35301.38052.20031.32771.07392.2119
C62.20523.35302.20031.38051.32772.21191.0739
H73.20314.29782.10393.26391.07392.21192.8165
H83.20314.29783.26392.10392.21191.07392.8165

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 107.067 C1 O4 C6 107.067
O2 C1 O3 125.720 O2 C1 O4 125.720
O3 C1 O4 108.559 O3 C5 C6 108.654
O3 C5 H7 117.462 O4 C6 C5 108.654
O4 C6 H8 117.462 C5 C6 H8 133.884
C6 C5 H7 133.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability