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

using model chemistry: B1B95/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-336.569782
Energy at 298.15K 
HF Energy-336.569782
Nuclear repulsion energy221.825393
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 B1B95/STO-3G
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 3562 3145 23.13      
2 A1 1994 1761 188.37      
3 A1 1780 1571 0.16      
4 A1 1237 1092 61.83      
5 A1 1172 1035 0.33      
6 A1 880 777 18.90      
7 A1 704 622 0.87      
8 A2 890 786 0.00      
9 A2 551 487 0.00      
10 B1 765 675 23.96      
11 B1 638 564 19.20      
12 B1 237 210 0.27      
13 B2 3524 3112 51.79      
14 B2 1455 1284 3.84      
15 B2 1138 1005 3.51      
16 B2 1077 951 52.04      
17 B2 914 807 1.07      
18 B2 480 424 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 11499.1 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 10153.7 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 B1B95/STO-3G
ABC
0.28574 0.13224 0.09040

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.803
O2 0.000 0.000 2.037
O3 0.000 1.176 -0.033
O4 0.000 -1.176 -0.033
C5 0.000 0.672 -1.354
C6 0.000 -0.672 -1.354
H7 0.000 1.399 -2.170
H8 0.000 -1.399 -2.170

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.23381.44301.44302.26002.26003.28613.2861
O21.23382.38082.38083.45763.45764.43374.4337
O31.44302.38082.35171.41452.27142.14863.3462
O41.44302.38082.35172.27141.41453.34622.1486
C52.26003.45761.41452.27141.34301.09292.2254
C62.26003.45762.27141.41451.34302.22541.0929
H73.28614.43372.14863.34621.09292.22542.7984
H83.28614.43373.34622.14862.22541.09292.7984

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 104.537 C1 O4 C6 104.537
O2 C1 O3 125.425 O2 C1 O4 125.425
O3 C1 O4 109.151 O3 C5 C6 110.887
O3 C5 H7 117.366 O4 C6 C5 110.887
O4 C6 H8 117.366 C5 C6 H8 131.747
C6 C5 H7 131.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.296      
2 O -0.197      
3 O -0.145      
4 O -0.145      
5 C -0.021      
6 C -0.021      
7 H 0.116      
8 H 0.116      


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 -2.988 2.988
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.601 0.000 0.000
y 0.000 -30.490 0.000
z 0.000 0.000 -30.292
Traceless
 xyz
x 0.791 0.000 0.000
y 0.000 -0.544 0.000
z 0.000 0.000 -0.247
Polar
3z2-r2-0.494
x2-y20.890
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.795 0.000 0.000
y 0.000 3.430 0.000
z 0.000 0.000 5.376


<r2> (average value of r2) Å2
<r2> 118.793
(<r2>)1/2 10.899