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

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-341.004900
Energy at 298.15K 
HF Energy-340.645530
Nuclear repulsion energy229.314816
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 B2PLYP=FULL/6-311G**
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 3343 3343 0.05      
2 A1 1928 1928 615.65      
3 A1 1666 1666 2.65      
4 A1 1195 1195 145.85      
5 A1 1123 1123 22.01      
6 A1 895 895 33.59      
7 A1 743 743 2.91      
8 A2 819 819 0.00      
9 A2 575 575 0.00      
10 B1 781 781 0.99      
11 B1 718 718 88.47      
12 B1 240 240 1.09      
13 B2 3318 3318 9.42      
14 B2 1368 1368 31.01      
15 B2 1104 1104 99.40      
16 B2 1025 1025 40.67      
17 B2 900 900 0.12      
18 B2 528 528 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11134.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11134.2 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 B2PLYP=FULL/6-311G**
ABC
0.31245 0.13949 0.09644

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

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 1.973
O3 0.000 1.109 -0.022
O4 0.000 -1.109 -0.022
C5 0.000 0.665 -1.329
C6 0.000 -0.665 -1.329
H7 0.000 1.407 -2.105
H8 0.000 -1.407 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18691.37221.37222.21782.21783.21613.2161
O21.18692.28262.28263.36883.36884.31474.3147
O31.37222.28262.21781.38052.20382.10483.2669
O41.37222.28262.21782.20381.38053.26692.1048
C52.21783.36881.38052.20381.33071.07382.2133
C62.21783.36882.20381.38051.33072.21331.0738
H73.21614.31472.10483.26691.07382.21332.8147
H83.21614.31473.26692.10482.21331.07382.8147

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 107.350 C1 O4 C6 107.350
O2 C1 O3 126.090 O2 C1 O4 126.090
O3 C1 O4 107.820 O3 C5 C6 108.740
O3 C5 H7 117.553 O4 C6 C5 108.740
O4 C6 H8 117.553 C5 C6 H8 133.707
C6 C5 H7 133.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability