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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-341.149341
Energy at 298.15K 
HF Energy-341.149341
Nuclear repulsion energy230.913217
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 B1B95/6-311G**
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 3345 3212 0.05      
2 A1 1973 1895 675.02      
3 A1 1706 1638 3.35      
4 A1 1216 1167 168.38      
5 A1 1136 1091 5.46      
6 A1 927 890 26.65      
7 A1 748 718 3.52      
8 A2 844 810 0.00      
9 A2 583 559 0.00      
10 B1 795 763 1.59      
11 B1 732 702 90.01      
12 B1 243 234 0.90      
13 B2 3319 3187 9.88      
14 B2 1384 1329 45.33      
15 B2 1123 1078 102.14      
16 B2 1058 1016 32.93      
17 B2 912 876 0.37      
18 B2 540 518 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11292.1 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10841.5 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 B1B95/6-311G**
ABC
0.31749 0.14130 0.09778

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
O2 0.000 0.000 1.961
O3 0.000 1.099 -0.021
O4 0.000 -1.099 -0.021
C5 0.000 0.662 -1.320
C6 0.000 -0.662 -1.320
H7 0.000 1.403 -2.096
H8 0.000 -1.403 -2.096

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18091.36001.36002.20202.20203.19973.1997
O21.18092.26642.26643.34723.34724.29244.2924
O31.36002.26642.19761.37062.18772.09663.2499
O41.36002.26642.19762.18771.37063.24992.0966
C52.20203.34721.37062.18771.32311.07282.2053
C62.20203.34722.18771.37061.32312.20531.0728
H73.19974.29242.09663.24991.07282.20532.8057
H83.19974.29243.24992.09662.20531.07282.8057

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 107.499 C1 O4 C6 107.499
O2 C1 O3 126.103 O2 C1 O4 126.103
O3 C1 O4 107.793 O3 C5 C6 108.604
O3 C5 H7 117.688 O4 C6 C5 108.604
O4 C6 H8 117.688 C5 C6 H8 133.707
C6 C5 H7 133.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.498      
2 O -0.320      
3 O -0.256      
4 O -0.256      
5 C 0.015      
6 C 0.015      
7 H 0.152      
8 H 0.152      


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 -4.613 4.613
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.677 0.000 0.000
y 0.000 -32.344 0.000
z 0.000 0.000 -32.921
Traceless
 xyz
x -0.045 0.000 0.000
y 0.000 0.456 0.000
z 0.000 0.000 -0.411
Polar
3z2-r2-0.821
x2-y2-0.334
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.947 0.000 0.000
y 0.000 5.505 0.000
z 0.000 0.000 7.028


<r2> (average value of r2) Å2
<r2> 113.018
(<r2>)1/2 10.631