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

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-341.087206
Energy at 298.15K 
HF Energy-341.087206
Nuclear repulsion energy229.994350
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 mPW1PW91/6-31G**
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 3365 3202 0.22      
2 A1 1982 1886 617.10      
3 A1 1712 1629 2.08      
4 A1 1223 1163 151.33      
5 A1 1146 1091 7.04      
6 A1 929 884 24.74      
7 A1 749 713 3.04      
8 A2 829 788 0.00      
9 A2 579 551 0.00      
10 B1 788 750 0.71      
11 B1 726 691 86.00      
12 B1 248 236 0.93      
13 B2 3339 3177 8.94      
14 B2 1393 1326 36.97      
15 B2 1126 1072 101.26      
16 B2 1078 1026 27.75      
17 B2 916 871 1.52      
18 B2 530 504 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11328.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10779.3 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 mPW1PW91/6-31G**
ABC
0.31503 0.14013 0.09699

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

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 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.664 -1.325
C6 0.000 -0.664 -1.325
H7 0.000 1.408 -2.102
H8 0.000 -1.408 -2.102

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18951.36471.36472.20852.20853.20873.2087
O21.18952.27782.27783.36193.36194.30934.3093
O31.36472.27782.20611.37462.19562.10213.2604
O41.36472.27782.20612.19561.37463.26042.1021
C52.20853.36191.37462.19561.32871.07552.2131
C62.20853.36192.19561.37461.32872.21311.0755
H73.20874.30932.10213.26041.07552.21312.8156
H83.20874.30933.26042.10212.21311.07552.8156

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 107.458 C1 O4 C6 107.458
O2 C1 O3 126.070 O2 C1 O4 126.070
O3 C1 O4 107.860 O3 C5 C6 108.613
O3 C5 H7 117.659 O4 C6 C5 108.613
O4 C6 H8 117.659 C5 C6 H8 133.728
C6 C5 H7 133.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.831      
2 O -0.466      
3 O -0.452      
4 O -0.452      
5 C 0.088      
6 C 0.088      
7 H 0.182      
8 H 0.182      


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 -4.669 4.669
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.421 0.000 0.000
y 0.000 -32.004 0.000
z 0.000 0.000 -32.537
Traceless
 xyz
x -0.151 0.000 0.000
y 0.000 0.475 0.000
z 0.000 0.000 -0.325
Polar
3z2-r2-0.649
x2-y2-0.417
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.592 0.000 0.000
y 0.000 5.397 0.000
z 0.000 0.000 6.934


<r2> (average value of r2) Å2
<r2> 113.557
(<r2>)1/2 10.656