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

using model chemistry: PBE1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-336.324380
Energy at 298.15K 
HF Energy-336.324380
Nuclear repulsion energy221.714304
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 PBE1PBE/STO-3G
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 3577 3155 23.54      
2 A1 1999 1763 189.32      
3 A1 1779 1570 0.14      
4 A1 1240 1094 61.04      
5 A1 1176 1038 0.40      
6 A1 885 780 19.16      
7 A1 710 627 0.82      
8 A2 890 785 0.00      
9 A2 555 490 0.00      
10 B1 765 675 24.61      
11 B1 641 565 18.87      
12 B1 240 211 0.23      
13 B2 3539 3122 52.36      
14 B2 1459 1287 3.79      
15 B2 1141 1006 3.40      
16 B2 1083 955 52.29      
17 B2 919 811 0.87      
18 B2 479 423 1.17      

Unscaled Zero Point Vibrational Energy (zpe) 11538.0 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 10177.7 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 PBE1PBE/STO-3G
ABC
0.28539 0.13212 0.09031

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.804
O2 0.000 0.000 2.038
O3 0.000 1.176 -0.033
O4 0.000 -1.176 -0.033
C5 0.000 0.672 -1.355
C6 0.000 -0.672 -1.355
H7 0.000 1.400 -2.171
H8 0.000 -1.400 -2.171

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.23411.44381.44382.26132.26133.28763.2876
O21.23412.38192.38193.45923.45924.43554.4355
O31.44382.38192.35301.41522.27272.14943.3479
O41.44382.38192.35302.27271.41523.34792.1494
C52.26133.45921.41522.27271.34401.09322.2268
C62.26133.45922.27271.41521.34402.22681.0932
H73.28764.43552.14943.34791.09322.22682.8001
H83.28764.43553.34792.14942.22681.09322.8001

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 104.542 C1 O4 C6 104.542
O2 C1 O3 125.426 O2 C1 O4 125.426
O3 C1 O4 109.149 O3 C5 C6 110.884
O3 C5 H7 117.357 O4 C6 C5 110.884
O4 C6 H8 117.357 C5 C6 H8 131.759
C6 C5 H7 131.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.284      
2 O -0.194      
3 O -0.137      
4 O -0.137      
5 C -0.027      
6 C -0.027      
7 H 0.118      
8 H 0.118      


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 -2.975 2.975
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.612 0.000 0.000
y 0.000 -30.423 0.000
z 0.000 0.000 -30.284
Traceless
 xyz
x 0.742 0.000 0.000
y 0.000 -0.475 0.000
z 0.000 0.000 -0.266
Polar
3z2-r2-0.533
x2-y20.811
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.794 0.000 0.000
y 0.000 3.420 0.000
z 0.000 0.000 5.356


<r2> (average value of r2) Å2
<r2> 118.877
(<r2>)1/2 10.903