return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-341.062228
Energy at 298.15K 
HF Energy-341.062228
Nuclear repulsion energy229.994688
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 wB97X-D/6-31G**
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 3372 3372 0.13      
2 A1 1987 1987 630.86      
3 A1 1725 1725 1.96      
4 A1 1231 1231 153.46      
5 A1 1160 1160 13.42      
6 A1 936 936 24.60      
7 A1 753 753 3.06      
8 A2 847 847 0.00      
9 A2 580 580 0.00      
10 B1 794 794 0.58      
11 B1 737 737 87.86      
12 B1 247 247 0.92      
13 B2 3346 3346 8.07      
14 B2 1408 1408 34.88      
15 B2 1136 1136 118.83      
16 B2 1090 1090 13.58      
17 B2 921 921 2.19      
18 B2 532 532 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11402.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11402.0 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 wB97X-D/6-31G**
ABC
0.31531 0.14008 0.09699

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.103 -0.021
O4 0.000 -1.103 -0.021
C5 0.000 0.664 -1.326
C6 0.000 -0.664 -1.326
H7 0.000 1.409 -2.102
H8 0.000 -1.409 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18971.36361.36362.20882.20883.20893.2089
O21.18972.27692.27693.36263.36264.30974.3097
O31.36362.27692.20501.37602.19582.10323.2611
O41.36362.27692.20502.19581.37603.26112.1032
C52.20883.36261.37602.19581.32791.07592.2132
C62.20883.36262.19581.37601.32792.21321.0759
H73.20894.30972.10323.26111.07592.21322.8171
H83.20894.30973.26112.10322.21321.07592.8171

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 107.463 C1 O4 C6 107.463
O2 C1 O3 126.049 O2 C1 O4 126.049
O3 C1 O4 107.901 O3 C5 C6 108.587
O3 C5 H7 117.617 O4 C6 C5 108.587
O4 C6 H8 117.617 C5 C6 H8 133.796
C6 C5 H7 133.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.826      
2 O -0.465      
3 O -0.452      
4 O -0.452      
5 C 0.088      
6 C 0.088      
7 H 0.184      
8 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -4.752 4.752
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.408 0.000 0.000
y 0.000 -32.068 0.000
z 0.000 0.000 -32.597
Traceless
 xyz
x -0.075 0.000 0.000
y 0.000 0.434 0.000
z 0.000 0.000 -0.359
Polar
3z2-r2-0.718
x2-y2-0.340
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.582 0.000 0.000
y 0.000 5.403 0.000
z 0.000 0.000 6.859


<r2> (average value of r2) Å2
<r2> 113.583
(<r2>)1/2 10.658