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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-341.209237
Energy at 298.15K 
HF Energy-341.209237
Nuclear repulsion energy229.035576
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 TPSSh/6-31G(2df,p)
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 3324 3207 0.01      
2 A1 1927 1860 565.93      
3 A1 1672 1613 2.10      
4 A1 1191 1149 108.45      
5 A1 1121 1082 31.76      
6 A1 895 863 27.01      
7 A1 733 707 2.94      
8 A2 800 772 0.00      
9 A2 574 554 0.00      
10 B1 777 750 0.05      
11 B1 722 697 74.93      
12 B1 245 236 0.72      
13 B2 3297 3182 5.49      
14 B2 1366 1319 23.86      
15 B2 1096 1058 86.44      
16 B2 1014 979 32.60      
17 B2 891 860 0.25      
18 B2 516 498 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11080.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10692.8 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 TPSSh/6-31G(2df,p)
ABC
0.31139 0.13923 0.09621

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

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 1.976
O3 0.000 1.111 -0.022
O4 0.000 -1.111 -0.022
C5 0.000 0.665 -1.330
C6 0.000 -0.665 -1.330
H7 0.000 1.413 -2.103
H8 0.000 -1.413 -2.103

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19041.37401.37402.21822.21823.21613.2161
O21.19042.28672.28673.37273.37274.31724.3172
O31.37402.28672.22221.38182.20582.10263.2712
O41.37402.28672.22222.20581.38183.27122.1026
C52.21823.37271.38182.20581.33041.07552.2172
C62.21823.37272.20581.38181.33042.21721.0755
H73.21614.31722.10263.27121.07552.21722.8258
H83.21614.31723.27122.10262.21721.07552.8258

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 107.206 C1 O4 C6 107.206
O2 C1 O3 126.033 O2 C1 O4 126.033
O3 C1 O4 107.934 O3 C5 C6 108.827
O3 C5 H7 117.125 O4 C6 C5 108.827
O4 C6 H8 117.125 C5 C6 H8 134.048
C6 C5 H7 134.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.594      
2 O -0.393      
3 O -0.250      
4 O -0.250      
5 C -0.041      
6 C -0.041      
7 H 0.190      
8 H 0.190      


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 -4.371 4.371
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.118 0.000 0.000
y 0.000 5.761 0.000
z 0.000 0.000 7.398


<r2> (average value of r2) Å2
<r2> 114.158
(<r2>)1/2 10.684