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

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-336.543248
Energy at 298.15K 
HF Energy-336.543248
Nuclear repulsion energy220.811331
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 B3PW91/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 3546 3138 21.95      
2 A1 1969 1742 180.67      
3 A1 1754 1552 0.18      
4 A1 1220 1080 56.20      
5 A1 1164 1030 1.83      
6 A1 865 766 19.41      
7 A1 701 620 0.76      
8 A2 872 772 0.00      
9 A2 547 484 0.00      
10 B1 752 665 25.05      
11 B1 627 555 17.48      
12 B1 237 210 0.22      
13 B2 3509 3105 47.93      
14 B2 1442 1276 2.99      
15 B2 1122 993 7.20      
16 B2 1053 932 48.02      
17 B2 906 802 0.38      
18 B2 471 417 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 11378.0 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 10069.5 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 B3PW91/STO-3G
ABC
0.28279 0.13109 0.08957

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.808
O2 0.000 0.000 2.046
O3 0.000 1.183 -0.034
O4 0.000 -1.183 -0.034
C5 0.000 0.674 -1.360
C6 0.000 -0.674 -1.360
H7 0.000 1.403 -2.177
H8 0.000 -1.403 -2.177

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.23801.45201.45202.27092.27093.29883.2988
O21.23802.39302.39303.47253.47254.45054.4505
O31.45202.39302.36531.42042.28162.15463.3585
O41.45202.39302.36532.28161.42043.35852.1546
C52.27093.47251.42042.28161.34791.09502.2319
C62.27093.47252.28161.42041.34792.23191.0950
H73.29884.45052.15463.35851.09502.23192.8060
H83.29884.45053.35852.15462.23191.09502.8060

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 104.475 C1 O4 C6 104.475
O2 C1 O3 125.460 O2 C1 O4 125.460
O3 C1 O4 109.079 O3 C5 C6 110.986
O3 C5 H7 117.270 O4 C6 C5 110.986
O4 C6 H8 117.270 C5 C6 H8 131.744
C6 C5 H7 131.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.279      
2 O -0.191      
3 O -0.134      
4 O -0.134      
5 C -0.026      
6 C -0.026      
7 H 0.116      
8 H 0.116      


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 -2.932 2.932
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.637 0.000 0.000
y 0.000 -30.388 0.000
z 0.000 0.000 -30.234
Traceless
 xyz
x 0.674 0.000 0.000
y 0.000 -0.452 0.000
z 0.000 0.000 -0.222
Polar
3z2-r2-0.444
x2-y20.751
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.806 0.000 0.000
y 0.000 3.465 0.000
z 0.000 0.000 5.454


<r2> (average value of r2) Å2
<r2> 119.678
(<r2>)1/2 10.940