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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-340.437309
Energy at 298.15K 
HF Energy-339.413040
Nuclear repulsion energy228.692991
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)/6-311G*
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 3309 3185        
2 A1 1935 1863        
3 A1 1662 1599        
4 A1 1198 1153        
5 A1 1122 1080        
6 A1 896 863        
7 A1 739 711        
8 A2 750 722        
9 A2 551 530        
10 B1 776 747        
11 B1 693 668        
12 B1 231 222        
13 B2 3284 3161        
14 B2 1372 1321        
15 B2 1105 1064        
16 B2 1062 1022        
17 B2 902 868        
18 B2 529 509        

Unscaled Zero Point Vibrational Energy (zpe) 11057.5 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 10643.9 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)/6-311G*
ABC
0.30913 0.13930 0.09603

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
O2 0.000 0.000 1.974
O3 0.000 1.114 -0.019
O4 0.000 -1.114 -0.019
C5 0.000 0.670 -1.331
C6 0.000 -0.670 -1.331
H7 0.000 1.419 -2.110
H8 0.000 -1.419 -2.110

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18941.37341.37342.21922.21923.22323.2232
O21.18942.28292.28293.37233.37234.32304.3230
O31.37342.28292.22811.38572.21482.11303.2845
O41.37342.28292.22812.21481.38573.28452.1130
C52.21923.37231.38572.21481.33981.08022.2291
C62.21923.37232.21481.38571.33982.22911.0802
H73.22324.32302.11303.28451.08022.22912.8377
H83.22324.32303.28452.11302.22911.08022.8377

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 107.092 C1 O4 C6 107.092
O2 C1 O3 125.788 O2 C1 O4 125.788
O3 C1 O4 108.423 O3 C5 C6 108.696
O3 C5 H7 117.408 O4 C6 C5 108.696
O4 C6 H8 117.408 C5 C6 H8 133.896
C6 C5 H7 133.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability