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

using model chemistry: CCD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G
 hartrees
Energy at 0K-338.057898
Energy at 298.15K 
HF Energy-337.426139
Nuclear repulsion energy223.616800
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 CCD/3-21G
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 3341 3249 0.14      
2 A1 1936 1883 442.46      
3 A1 1647 1602 0.16      
4 A1 1189 1156 51.87      
5 A1 1069 1040 95.44      
6 A1 838 815 32.58      
7 A1 732 712 5.36      
8 A2 845 821 0.00      
9 A2 546 531 0.00      
10 B1 767 746 6.54      
11 B1 719 699 102.33      
12 B1 224 218 4.24      
13 B2 3311 3219 3.79      
14 B2 1362 1324 4.27      
15 B2 1038 1009 53.99      
16 B2 1005 978 98.58      
17 B2 882 857 0.01      
18 B2 521 507 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10987.1 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 10682.8 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 CCD/3-21G
ABC
0.29831 0.13220 0.09161

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.818
O2 0.000 0.000 2.020
O3 0.000 1.143 -0.019
O4 0.000 -1.143 -0.019
C5 0.000 0.669 -1.371
C6 0.000 -0.669 -1.371
H7 0.000 1.409 -2.152
H8 0.000 -1.409 -2.152

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20181.41641.41642.28872.28873.28733.2873
O21.20182.33722.33723.45603.45604.40334.4033
O31.41642.33722.28531.43232.26032.14943.3259
O41.41642.33722.28532.26031.43233.32592.1494
C52.28873.45601.43232.26031.33791.07622.2202
C62.28873.45602.26031.43231.33792.22021.0762
H73.28734.40332.14943.32591.07622.22022.8186
H83.28734.40333.32592.14942.22021.07622.8186

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 106.911 C1 O4 C6 106.911
O2 C1 O3 126.225 O2 C1 O4 126.225
O3 C1 O4 107.551 O3 C5 C6 109.314
O3 C5 H7 117.219 O4 C6 C5 109.314
O4 C6 H8 117.219 C5 C6 H8 133.467
C6 C5 H7 133.467
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability