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

using model chemistry: B3LYP/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-311G*
 hartrees
Energy at 0K-341.257994
Energy at 298.15K 
HF Energy-341.257994
Nuclear repulsion energy229.291670
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 B3LYP/6-311G*
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 3317 3205 0.25      
2 A1 1934 1869 641.33      
3 A1 1673 1616 1.73      
4 A1 1184 1145 133.81      
5 A1 1121 1083 32.40      
6 A1 896 865 30.67      
7 A1 744 719 3.61      
8 A2 811 784 0.00      
9 A2 578 558 0.00      
10 B1 779 753 1.95      
11 B1 709 685 90.34      
12 B1 243 234 1.01      
13 B2 3292 3181 5.57      
14 B2 1365 1319 31.79      
15 B2 1096 1059 111.44      
16 B2 1010 976 32.21      
17 B2 894 864 0.38      
18 B2 527 509 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11085.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10712.0 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 B3LYP/6-311G*
ABC
0.31291 0.13931 0.09640

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.789
O2 0.000 0.000 1.974
O3 0.000 1.108 -0.022
O4 0.000 -1.108 -0.022
C5 0.000 0.664 -1.331
C6 0.000 -0.664 -1.331
H7 0.000 1.411 -2.105
H8 0.000 -1.411 -2.105

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18491.37301.37302.22092.22093.21913.2191
O21.18492.28252.28253.37033.37034.31544.3154
O31.37302.28252.21631.38222.20302.10473.2686
O41.37302.28252.21632.20301.38223.26862.1047
C52.22093.37031.38222.20301.32781.07572.2145
C62.22093.37032.20301.38221.32782.21451.0757
H73.21914.31542.10473.26861.07572.21452.8219
H83.21914.31543.26862.10472.21451.07572.8219

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 107.435 C1 O4 C6 107.435
O2 C1 O3 126.184 O2 C1 O4 126.184
O3 C1 O4 107.632 O3 C5 C6 108.749
O3 C5 H7 117.266 O4 C6 C5 108.749
O4 C6 H8 117.266 C5 C6 H8 133.985
C6 C5 H7 133.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.481      
2 O -0.304      
3 O -0.255      
4 O -0.255      
5 C -0.076      
6 C -0.076      
7 H 0.244      
8 H 0.244      


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 -4.594 4.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.977 0.000 0.000
y 0.000 -32.653 0.000
z 0.000 0.000 -33.098
Traceless
 xyz
x -0.102 0.000 0.000
y 0.000 0.385 0.000
z 0.000 0.000 -0.283
Polar
3z2-r2-0.567
x2-y2-0.325
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.928 0.000 0.000
y 0.000 5.551 0.000
z 0.000 0.000 7.142


<r2> (average value of r2) Å2
<r2> 114.481
(<r2>)1/2 10.700