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

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-340.300885
Energy at 298.15K 
HF Energy-339.361592
Nuclear repulsion energy229.399804
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 MP3=FULL/cc-pVDZ
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 3386 3184 0.15      
2 A1 2014 1893 684.01      
3 A1 1720 1617 3.35      
4 A1 1226 1153 182.98      
5 A1 1142 1074 5.47      
6 A1 935 879 31.08      
7 A1 760 714 4.12      
8 A2 827 778 0.00      
9 A2 575 541 0.00      
10 B1 811 762 8.64      
11 B1 734 690 76.25      
12 B1 240 225 1.27      
13 B2 3360 3159 9.18      
14 B2 1412 1328 56.74      
15 B2 1143 1075 124.62      
16 B2 1114 1048 3.14      
17 B2 924 869 1.71      
18 B2 546 513 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 11433.5 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 10751.0 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 MP3=FULL/cc-pVDZ
ABC
0.31097 0.14029 0.09668

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.966
O3 0.000 1.110 -0.016
O4 0.000 -1.110 -0.016
C5 0.000 0.670 -1.327
C6 0.000 -0.670 -1.327
H7 0.000 1.416 -2.113
H8 0.000 -1.416 -2.113

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18591.36561.36562.21072.21073.22113.2211
O21.18592.27132.27133.36013.36014.31794.3179
O31.36562.27132.21931.38242.21042.11963.2827
O41.36562.27132.21932.21041.38243.28272.1196
C52.21073.36011.38242.21041.34051.08382.2294
C62.21073.36012.21041.38241.34052.22941.0838
H73.22114.31792.11963.28271.08382.22942.8315
H83.22114.31793.28272.11962.22941.08382.8315

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 107.120 C1 O4 C6 107.120
O2 C1 O3 125.653 O2 C1 O4 125.653
O3 C1 O4 108.695 O3 C5 C6 108.532
O3 C5 H7 118.005 O4 C6 C5 108.532
O4 C6 H8 118.005 C5 C6 H8 133.463
C6 C5 H7 133.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability