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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-340.936955
Energy at 298.15K 
HF Energy-340.936955
Nuclear repulsion energy228.101074
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/6-311+G(3df,2p)
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 3240 3213 0.32      
2 A1 1863 1848 628.40      
3 A1 1615 1602 4.93      
4 A1 1149 1140 118.53      
5 A1 1086 1077 24.61      
6 A1 862 855 37.63      
7 A1 719 713 2.70      
8 A2 789 782 0.00      
9 A2 568 563 0.00      
10 B1 742 736 0.03      
11 B1 680 675 84.01      
12 B1 239 237 0.38      
13 B2 3216 3189 7.76      
14 B2 1316 1305 19.60      
15 B2 1065 1057 77.50      
16 B2 971 963 44.17      
17 B2 862 855 0.87      
18 B2 505 501 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 10743.3 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 10655.2 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/6-311+G(3df,2p)
ABC
0.30893 0.13803 0.09540

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.791
O2 0.000 0.000 1.986
O3 0.000 1.116 -0.025
O4 0.000 -1.116 -0.025
C5 0.000 0.668 -1.334
C6 0.000 -0.668 -1.334
H7 0.000 1.414 -2.117
H8 0.000 -1.414 -2.117

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19471.38211.38212.22742.22743.23373.2337
O21.19472.29922.29923.38613.38614.33974.3397
O31.38212.29922.23171.38382.21272.11373.2832
O41.38212.29922.23172.21271.38383.28322.1137
C52.22743.38611.38382.21271.33581.08182.2244
C62.22743.38612.21271.38381.33582.22441.0818
H73.23374.33972.11373.28321.08182.22442.8281
H83.23374.33973.28322.11372.22441.08182.8281

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 107.274 C1 O4 C6 107.274
O2 C1 O3 126.162 O2 C1 O4 126.162
O3 C1 O4 107.676 O3 C5 C6 108.889
O3 C5 H7 117.499 O4 C6 C5 108.889
O4 C6 H8 117.499 C5 C6 H8 133.613
C6 C5 H7 133.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.229      
2 O -0.717      
3 O -0.575      
4 O -0.575      
5 C 0.156      
6 C 0.156      
7 H 0.162      
8 H 0.162      


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 -4.412 4.412
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.460 0.000 0.000
y 0.000 -32.721 0.000
z 0.000 0.000 -34.001
Traceless
 xyz
x -0.099 0.000 0.000
y 0.000 1.010 0.000
z 0.000 0.000 -0.911
Polar
3z2-r2-1.822
x2-y2-0.739
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.476 0.000 0.000
y 0.000 6.827 0.000
z 0.000 0.000 8.795


<r2> (average value of r2) Å2
<r2> 115.756
(<r2>)1/2 10.759