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

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-340.968830
Energy at 298.15K 
HF Energy-340.968830
Nuclear repulsion energy227.314742
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 B97D3/6-31G**
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 3281 3281 0.24      
2 A1 1905 1905 531.19      
3 A1 1637 1637 1.89      
4 A1 1160 1160 98.60      
5 A1 1095 1095 34.31      
6 A1 860 860 29.80      
7 A1 724 724 2.79      
8 A2 757 757 0.00      
9 A2 555 555 0.00      
10 B1 738 738 0.01      
11 B1 674 674 74.68      
12 B1 241 241 0.92      
13 B2 3256 3256 3.45      
14 B2 1335 1335 21.77      
15 B2 1071 1071 82.80      
16 B2 969 969 44.98      
17 B2 866 866 0.96      
18 B2 502 502 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 10812.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10812.6 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 B97D3/6-31G**
ABC
0.30677 0.13704 0.09473

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.794
O2 0.000 0.000 1.993
O3 0.000 1.120 -0.025
O4 0.000 -1.120 -0.025
C5 0.000 0.670 -1.339
C6 0.000 -0.670 -1.339
H7 0.000 1.418 -2.119
H8 0.000 -1.418 -2.119

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19901.38761.38762.23602.23603.23953.2395
O21.19902.30812.30813.39893.39894.34934.3493
O31.38762.30812.24001.38902.22052.11463.2900
O41.38762.30812.24002.22051.38903.29002.1146
C52.23603.39891.38902.22051.34001.08032.2287
C62.23603.39892.22051.38901.34002.22871.0803
H73.23954.34932.11463.29001.08032.22872.8359
H83.23954.34933.29002.11462.22871.08032.8359

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 107.280 C1 O4 C6 107.280
O2 C1 O3 126.184 O2 C1 O4 126.184
O3 C1 O4 107.633 O3 C5 C6 108.904
O3 C5 H7 117.276 O4 C6 C5 108.904
O4 C6 H8 117.276 C5 C6 H8 133.820
C6 C5 H7 133.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.770      
2 O -0.435      
3 O -0.422      
4 O -0.422      
5 C 0.105      
6 C 0.105      
7 H 0.150      
8 H 0.150      


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 -4.410 4.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.388 0.000 0.000
y 0.000 -32.006 0.000
z 0.000 0.000 -32.377
Traceless
 xyz
x -0.197 0.000 0.000
y 0.000 0.376 0.000
z 0.000 0.000 -0.180
Polar
3z2-r2-0.359
x2-y2-0.382
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.629 0.000 0.000
y 0.000 5.568 0.000
z 0.000 0.000 7.404


<r2> (average value of r2) Å2
<r2> 115.695
(<r2>)1/2 10.756