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

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-340.222169
Energy at 298.15K 
HF Energy-339.418660
Nuclear repulsion energy232.114980
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/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 3450 3205 0.01      
2 A1 2054 1909 784.32      
3 A1 1788 1662 2.65      
4 A1 1278 1187 208.19      
5 A1 1194 1110 9.93      
6 A1 981 911 25.18      
7 A1 785 730 4.82      
8 A2 891 828 0.00      
9 A2 600 557 0.00      
10 B1 856 795 9.39      
11 B1 783 727 99.21      
12 B1 244 227 1.31      
13 B2 3422 3179 10.74      
14 B2 1462 1358 62.20      
15 B2 1184 1100 143.91      
16 B2 1148 1066 0.39      
17 B2 959 891 1.90      
18 B2 567 526 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11821.6 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 10983.5 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/6-311G*
ABC
0.32116 0.14281 0.09885

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.775
O2 0.000 0.000 1.948
O3 0.000 1.092 -0.016
O4 0.000 -1.092 -0.016
C5 0.000 0.659 -1.316
C6 0.000 -0.659 -1.316
H7 0.000 1.400 -2.087
H8 0.000 -1.400 -2.087

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.17291.34801.34802.19232.19233.18603.1860
O21.17292.24672.24673.32973.32974.27094.2709
O31.34802.24672.18331.37032.18052.09413.2400
O41.34802.24672.18332.18051.37033.24002.0941
C52.19233.32971.37032.18051.31761.06942.1982
C62.19233.32972.18051.37031.31762.19821.0694
H73.18604.27092.09413.24001.06942.19822.7995
H83.18604.27093.24002.09412.19821.06942.7995

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 107.504 C1 O4 C6 107.504
O2 C1 O3 125.918 O2 C1 O4 125.918
O3 C1 O4 108.164 O3 C5 C6 108.414
O3 C5 H7 117.730 O4 C6 C5 108.414
O4 C6 H8 117.730 C5 C6 H8 133.855
C6 C5 H7 133.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability