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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-340.426497
Energy at 298.15K 
HF Energy-339.450761
Nuclear repulsion energy230.433933
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/TZVP
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 3394 3174 0.19      
2 A1 1995 1865 746.63      
3 A1 1718 1607 3.31      
4 A1 1234 1154 175.92      
5 A1 1157 1082 29.72      
6 A1 940 879 35.20      
7 A1 768 718 5.24      
8 A2 756 707 0.00      
9 A2 536 501 0.00      
10 B1 784 733 6.23      
11 B1 709 663 87.35      
12 B1 222 208 1.17      
13 B2 3369 3151 10.80      
14 B2 1420 1328 44.32      
15 B2 1145 1071 144.05      
16 B2 1116 1044 1.13      
17 B2 925 865 0.77      
18 B2 549 514 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 11368.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 10631.5 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 MP3/TZVP
ABC
0.31532 0.14107 0.09747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
O2 0.000 0.000 1.959
O3 0.000 1.103 -0.016
O4 0.000 -1.103 -0.016
C5 0.000 0.663 -1.325
C6 0.000 -0.663 -1.325
H7 0.000 1.404 -2.099
H8 0.000 -1.404 -2.099

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18011.36021.36022.20602.20603.20213.2021
O21.18012.26282.26283.35033.35034.29404.2940
O31.36022.26282.20661.38062.19822.10413.2591
O41.36022.26282.20662.19821.38063.25912.1041
C52.20603.35031.38062.19821.32601.07132.2068
C62.20603.35032.19821.38061.32602.20681.0713
H73.20214.29402.10413.25911.07132.20682.8073
H83.20214.29403.25912.10412.20681.07132.8073

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 107.195 C1 O4 C6 107.195
O2 C1 O3 125.792 O2 C1 O4 125.792
O3 C1 O4 108.415 O3 C5 C6 108.598
O3 C5 H7 117.663 O4 C6 C5 108.598
O4 C6 H8 117.663 C5 C6 H8 133.739
C6 C5 H7 133.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability