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

using model chemistry: MP2/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 MP2/TZVP
 hartrees
Energy at 0K-340.431192
Energy at 298.15K 
HF Energy-339.447925
Nuclear repulsion energy229.123008
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 MP2/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 3376 3200 0.36      
2 A1 1913 1814 638.96      
3 A1 1660 1573 2.96      
4 A1 1211 1148 153.53      
5 A1 1133 1074 33.36      
6 A1 897 850 44.32      
7 A1 745 707 2.24      
8 A2 724 687 0.00      
9 A2 525 498 0.00      
10 B1 750 711 0.55      
11 B1 685 650 87.67      
12 B1 223 212 1.22      
13 B2 3351 3176 11.85      
14 B2 1385 1313 25.99      
15 B2 1118 1060 73.84      
16 B2 1048 993 74.01      
17 B2 901 854 0.09      
18 B2 529 502 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11087.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10509.6 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 MP2/TZVP
ABC
0.31138 0.13940 0.09629

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

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 1.976
O3 0.000 1.111 -0.022
O4 0.000 -1.111 -0.022
C5 0.000 0.666 -1.329
C6 0.000 -0.666 -1.329
H7 0.000 1.407 -2.105
H8 0.000 -1.407 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19121.37311.37312.21562.21563.21393.2139
O21.19122.28612.28613.37073.37074.31654.3165
O31.37312.28612.22241.38002.20582.10383.2677
O41.37312.28612.22242.20581.38003.26772.1038
C52.21563.37071.38002.20581.33251.07302.2135
C62.21563.37072.20581.38001.33252.21351.0730
H73.21394.31652.10383.26771.07302.21352.8130
H83.21394.31653.26772.10382.21351.07302.8130

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 107.171 C1 O4 C6 107.171
O2 C1 O3 125.980 O2 C1 O4 125.980
O3 C1 O4 108.040 O3 C5 C6 108.809
O3 C5 H7 117.565 O4 C6 C5 108.809
O4 C6 H8 117.565 C5 C6 H8 133.626
C6 C5 H7 133.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability