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

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-341.330672
Energy at 298.15K 
HF Energy-341.330672
Nuclear repulsion energy229.679313
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/aug-cc-pVQZ
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 3313 3210 0.51      
2 A1 1906 1847 708.73      
3 A1 1667 1615 4.58      
4 A1 1186 1149 125.59      
5 A1 1118 1083 48.95      
6 A1 897 869 36.90      
7 A1 745 721 4.05      
8 A2 849 823 0.00      
9 A2 584 566 0.00      
10 B1 783 759 0.75      
11 B1 723 700 88.40      
12 B1 244 237 0.47      
13 B2 3289 3187 9.65      
14 B2 1366 1323 24.56      
15 B2 1096 1062 107.69      
16 B2 1018 986 28.08      
17 B2 893 865 0.03      
18 B2 526 509 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 11100.6 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 10755.4 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/aug-cc-pVQZ
ABC
0.31478 0.13956 0.09669

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
O2 0.000 0.000 1.972
O3 0.000 1.105 -0.021
O4 0.000 -1.105 -0.021
C5 0.000 0.662 -1.329
C6 0.000 -0.662 -1.329
H7 0.000 1.401 -2.106
H8 0.000 -1.401 -2.106

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18441.36941.36942.21782.21783.21503.2150
O21.18442.27892.27893.36683.36684.31204.3120
O31.36942.27892.21031.38092.19872.10583.2601
O41.36942.27892.21032.19871.38093.26012.1058
C52.21783.36681.38092.19871.32451.07222.2049
C62.21783.36682.19871.38091.32452.20491.0722
H73.21504.31202.10583.26011.07222.20492.8025
H83.21504.31203.26012.10582.20491.07222.8025

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 107.489 C1 O4 C6 107.489
O2 C1 O3 126.194 O2 C1 O4 126.194
O3 C1 O4 107.612 O3 C5 C6 108.706
O3 C5 H7 117.727 O4 C6 C5 108.706
O4 C6 H8 117.727 C5 C6 H8 133.567
C6 C5 H7 133.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.100      
2 O -0.559      
3 O -0.670      
4 O -0.670      
5 C -0.167      
6 C -0.167      
7 H 0.566      
8 H 0.566      


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 -4.609 4.609
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.252 0.000 0.000
y 0.000 -32.843 0.000
z 0.000 0.000 -34.119
Traceless
 xyz
x 0.229 0.000 0.000
y 0.000 0.843 0.000
z 0.000 0.000 -1.072
Polar
3z2-r2-2.143
x2-y2-0.409
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.421 0.000 0.000
y 0.000 6.675 0.000
z 0.000 0.000 8.389


<r2> (average value of r2) Å2
<r2> 114.500
(<r2>)1/2 10.700