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: HSEh1PBE/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 HSEh1PBE/6-31G
 hartrees
Energy at 0K-340.695708
Energy at 298.15K 
HF Energy-340.695708
Nuclear repulsion energy225.575512
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 HSEh1PBE/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 3409 3261 1.79      
2 A1 1891 1809 540.77      
3 A1 1681 1608 0.00      
4 A1 1186 1135 79.57      
5 A1 1086 1039 69.68      
6 A1 867 829 30.56      
7 A1 729 697 2.93      
8 A2 882 843 0.00      
9 A2 567 543 0.00      
10 B1 779 745 34.02      
11 B1 709 678 77.44      
12 B1 246 236 2.87      
13 B2 3380 3233 13.10      
14 B2 1345 1287 6.79      
15 B2 1059 1013 78.99      
16 B2 984 942 62.32      
17 B2 887 848 1.50      
18 B2 505 483 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11096.4 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10614.9 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 HSEh1PBE/6-31G
ABC
0.30619 0.13367 0.09305

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.809
O2 0.000 0.000 2.016
O3 0.000 1.123 -0.026
O4 0.000 -1.123 -0.026
C5 0.000 0.667 -1.359
C6 0.000 -0.667 -1.359
H7 0.000 1.414 -2.129
H8 0.000 -1.414 -2.129

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20651.39981.39982.26842.26843.26093.2609
O21.20652.33062.33063.43983.43984.37944.3794
O31.39982.33062.24601.40822.23162.12273.2952
O41.39982.33062.24602.23161.40823.29522.1227
C52.26843.43981.40822.23161.33431.07302.2192
C62.26843.43982.23161.40821.33432.21921.0730
H73.26094.37942.12273.29521.07302.21922.8282
H83.26094.37943.29522.12272.21921.07302.8282

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 107.768 C1 O4 C6 107.768
O2 C1 O3 126.655 O2 C1 O4 126.655
O3 C1 O4 106.690 O3 C5 C6 108.887
O3 C5 H7 116.994 O4 C6 C5 108.887
O4 C6 H8 116.994 C5 C6 H8 134.118
C6 C5 H7 134.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.735      
2 O -0.374      
3 O -0.496      
4 O -0.496      
5 C 0.073      
6 C 0.073      
7 H 0.242      
8 H 0.242      


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 -5.131 5.131
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.109 0.000 0.000
y 0.000 -34.171 0.000
z 0.000 0.000 -32.803
Traceless
 xyz
x 0.378 0.000 0.000
y 0.000 -1.215 0.000
z 0.000 0.000 0.837
Polar
3z2-r21.673
x2-y21.062
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.229 0.000 0.000
y 0.000 5.269 0.000
z 0.000 0.000 7.215


<r2> (average value of r2) Å2
<r2> 118.023
(<r2>)1/2 10.864