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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-340.813070
Energy at 298.15K 
HF Energy-340.813070
Nuclear repulsion energy227.171181
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 PBEPBE/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 3263 3219 0.03      
2 A1 1896 1870 511.87      
3 A1 1632 1609 2.03      
4 A1 1160 1144 111.71      
5 A1 1095 1080 11.79      
6 A1 863 851 28.38      
7 A1 714 704 2.19      
8 A2 755 745 0.00      
9 A2 555 547 0.00      
10 B1 733 723 0.31      
11 B1 672 663 73.24      
12 B1 241 238 0.79      
13 B2 3239 3194 5.77      
14 B2 1326 1308 22.18      
15 B2 1073 1058 70.64      
16 B2 980 967 49.94      
17 B2 869 857 0.05      
18 B2 501 494 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 10782.8 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10635.1 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 PBEPBE/6-31G**
ABC
0.30592 0.13701 0.09463

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.792
O2 0.000 0.000 1.995
O3 0.000 1.121 -0.026
O4 0.000 -1.121 -0.026
C5 0.000 0.671 -1.338
C6 0.000 -0.671 -1.338
H7 0.000 1.421 -2.122
H8 0.000 -1.421 -2.122

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20291.38801.38802.23322.23323.24213.2421
O21.20292.31122.31123.39983.39984.35534.3553
O31.38802.31122.24251.38682.22132.11723.2950
O41.38802.31122.24252.22131.38683.29502.1172
C52.23323.39981.38682.22131.34261.08502.2346
C62.23323.39982.22131.38681.34262.23461.0850
H73.24214.35532.11723.29501.08502.23462.8424
H83.24214.35533.29502.11722.23461.08502.8424

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 107.184 C1 O4 C6 107.184
O2 C1 O3 126.117 O2 C1 O4 126.117
O3 C1 O4 107.767 O3 C5 C6 108.933
O3 C5 H7 117.342 O4 C6 C5 108.933
O4 C6 H8 117.342 C5 C6 H8 133.725
C6 C5 H7 133.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.729      
2 O -0.420      
3 O -0.397      
4 O -0.397      
5 C 0.089      
6 C 0.089      
7 H 0.153      
8 H 0.153      


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 -4.330 4.330
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.576 0.000 0.000
y 0.000 -31.989 0.000
z 0.000 0.000 -32.480
Traceless
 xyz
x -0.341 0.000 0.000
y 0.000 0.539 0.000
z 0.000 0.000 -0.198
Polar
3z2-r2-0.396
x2-y2-0.587
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.638 0.000 0.000
y 0.000 5.573 0.000
z 0.000 0.000 7.472


<r2> (average value of r2) Å2
<r2> 115.865
(<r2>)1/2 10.764