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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-341.064536
Energy at 298.15K 
HF Energy-340.685955
Nuclear repulsion energy229.444225
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/cc-pVTZ
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 3340 3204 0.25      
2 A1 1911 1833 627.72      
3 A1 1668 1600 3.30      
4 A1 1194 1145 131.28      
5 A1 1124 1078 36.50      
6 A1 894 857 35.94      
7 A1 742 712 3.03      
8 A2 835 801 0.00      
9 A2 584 560 0.00      
10 B1 784 752 0.80      
11 B1 722 693 84.52      
12 B1 243 233 0.75      
13 B2 3315 3181 9.31      
14 B2 1373 1317 24.13      
15 B2 1102 1057 98.99      
16 B2 1030 988 34.31      
17 B2 898 861 0.04      
18 B2 526 504 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 11140.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10688.3 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/cc-pVTZ
ABC
0.31327 0.13952 0.09653

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
O2 0.000 0.000 1.973
O3 0.000 1.108 -0.022
O4 0.000 -1.108 -0.022
C5 0.000 0.664 -1.329
C6 0.000 -0.664 -1.329
H7 0.000 1.402 -2.106
H8 0.000 -1.402 -2.106

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18771.37101.37102.21622.21623.21313.2131
O21.18772.28202.28203.36823.36824.31304.3130
O31.37102.28202.21631.38092.20192.10463.2622
O41.37102.28202.21632.20191.38093.26222.1046
C52.21623.36821.38092.20191.32721.07142.2064
C62.21623.36822.20191.38091.32722.20641.0714
H73.21314.31302.10463.26221.07142.20642.8030
H83.21314.31303.26222.10462.20641.07142.8030

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 107.290 C1 O4 C6 107.290
O2 C1 O3 126.071 O2 C1 O4 126.071
O3 C1 O4 107.858 O3 C5 C6 108.781
O3 C5 H7 117.688 O4 C6 C5 108.781
O4 C6 H8 117.688 C5 C6 H8 133.531
C6 C5 H7 133.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.313      
2 O -0.256      
3 O -0.164      
4 O -0.164      
5 C -0.039      
6 C -0.039      
7 H 0.175      
8 H 0.175      


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 -4.535 4.535
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.141 0.000 0.000
y 0.000 -32.619 0.000
z 0.000 0.000 -33.459
Traceless
 xyz
x -0.102 0.000 0.000
y 0.000 0.681 0.000
z 0.000 0.000 -0.579
Polar
3z2-r2-1.157
x2-y2-0.522
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.511 0.000 0.000
y 0.000 6.009 0.000
z 0.000 0.000 7.633


<r2> (average value of r2) Å2
<r2> 114.441
(<r2>)1/2 10.698