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

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-340.865738
Energy at 298.15K 
HF Energy-340.559572
Nuclear repulsion energy228.616082
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 B2PLYP/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 3373 3373 0.11      
2 A1 1937 1937 565.41      
3 A1 1688 1688 1.80      
4 A1 1205 1205 125.65      
5 A1 1135 1135 29.54      
6 A1 898 898 30.93      
7 A1 739 739 2.43      
8 A2 800 800 0.00      
9 A2 566 566 0.00      
10 B1 771 771 0.13      
11 B1 713 713 81.06      
12 B1 244 244 1.08      
13 B2 3348 3348 8.00      
14 B2 1385 1385 26.30      
15 B2 1109 1109 94.34      
16 B2 1046 1046 40.80      
17 B2 903 903 0.42      
18 B2 520 520 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11190.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11190.3 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 B2PLYP/6-31G**
ABC
0.31113 0.13844 0.09581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
O2 0.000 0.000 1.983
O3 0.000 1.111 -0.023
O4 0.000 -1.111 -0.023
C5 0.000 0.666 -1.333
C6 0.000 -0.666 -1.333
H7 0.000 1.409 -2.109
H8 0.000 -1.409 -2.109

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19581.37531.37532.22262.22263.22103.2210
O21.19582.29322.29323.38243.38244.32804.3280
O31.37532.29322.22291.38382.20862.10753.2720
O41.37532.29322.22292.20861.38383.27202.1075
C52.22263.38241.38382.20861.33301.07412.2159
C62.22263.38242.20861.38381.33302.21591.0741
H73.22104.32802.10753.27201.07412.21592.8181
H83.22104.32803.27202.10752.21591.07412.8181

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 107.327 C1 O4 C6 107.327
O2 C1 O3 126.086 O2 C1 O4 126.086
O3 C1 O4 107.829 O3 C5 C6 108.758
O3 C5 H7 117.506 O4 C6 C5 108.758
O4 C6 H8 117.506 C5 C6 H8 133.735
C6 C5 H7 133.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.803      
2 O -0.444      
3 O -0.452      
4 O -0.452      
5 C 0.112      
6 C 0.112      
7 H 0.161      
8 H 0.161      


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 -4.625 4.625
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.636 0.000 0.000
y 0.000 -32.493 0.000
z 0.000 0.000 -32.747
Traceless
 xyz
x -0.016 0.000 0.000
y 0.000 0.199 0.000
z 0.000 0.000 -0.183
Polar
3z2-r2-0.366
x2-y2-0.143
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.563 0.000 0.000
y 0.000 5.389 0.000
z 0.000 0.000 7.062


<r2> (average value of r2) Å2
<r2> 114.853
(<r2>)1/2 10.717