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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-340.626170
Energy at 298.15K 
HF Energy-340.401271
Nuclear repulsion energy223.468837
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
(Å4/u)
Dep P Dep U
1 A1 3393 3393 1.30      
2 A1 1823 1823 481.60      
3 A1 1644 1644 0.02      
4 A1 1179 1179 53.19      
5 A1 1047 1047 91.88      
6 A1 820 820 38.19      
7 A1 712 712 2.32      
8 A2 835 835 0.00      
9 A2 551 551 0.00      
10 B1 755 755 31.49      
11 B1 680 680 73.09      
12 B1 238 238 3.33      
13 B2 3365 3365 10.77      
14 B2 1335 1335 3.22      
15 B2 1026 1026 65.70      
16 B2 947 947 66.11      
17 B2 847 847 10.80      
18 B2 491 491 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 10845.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10845.2 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 B2PLYP/6-31G
ABC
0.30012 0.13121 0.09129

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 0.819
O2 0.000 0.000 2.034
O3 0.000 1.137 -0.028
O4 0.000 -1.137 -0.028
C5 0.000 0.670 -1.372
C6 0.000 -0.670 -1.372
H7 0.000 1.418 -2.142
H8 0.000 -1.418 -2.142

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21561.41711.41712.29102.29103.28273.2827
O21.21562.35452.35453.47173.47174.41054.4105
O31.41712.35452.27351.42312.25232.13303.3163
O41.41712.35452.27352.25231.42313.31632.1330
C52.29103.47171.42312.25231.34051.07342.2257
C62.29103.47172.25231.42311.34052.22571.0734
H73.28274.41052.13303.31631.07342.22572.8362
H83.28274.41053.31632.13302.22571.07342.8362

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 107.531 C1 O4 C6 107.531
O2 C1 O3 126.666 O2 C1 O4 126.666
O3 C1 O4 106.667 O3 C5 C6 109.135
O3 C5 H7 116.697 O4 C6 C5 109.135
O4 C6 H8 116.697 C5 C6 H8 134.167
C6 C5 H7 134.167
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 0.732      
2 O -0.367      
3 O -0.499      
4 O -0.499      
5 C 0.096      
6 C 0.096      
7 H 0.220      
8 H 0.220      


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 -5.058 5.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.333 0.000 0.000
y 0.000 -34.692 0.000
z 0.000 0.000 -32.910
Traceless
 xyz
x 0.468 0.000 0.000
y 0.000 -1.571 0.000
z 0.000 0.000 1.103
Polar
3z2-r22.205
x2-y21.359
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.195 0.000 0.000
y 0.000 5.306 0.000
z 0.000 0.000 7.425


<r2> (average value of r2) Å2
<r2> 120.008
(<r2>)1/2 10.955