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

using model chemistry: PBE1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-340.805178
Energy at 298.15K 
HF Energy-340.805178
Nuclear repulsion energy229.974404
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 PBE1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3367 3210 0.11      
2 A1 1984 1891 613.65      
3 A1 1713 1633 2.07      
4 A1 1224 1167 153.26      
5 A1 1148 1094 4.86      
6 A1 930 886 24.19      
7 A1 749 714 2.95      
8 A2 819 780 0.00      
9 A2 578 551 0.00      
10 B1 786 750 0.86      
11 B1 723 689 86.58      
12 B1 248 236 0.91      
13 B2 3342 3185 7.69      
14 B2 1394 1329 37.99      
15 B2 1127 1074 96.27      
16 B2 1082 1031 30.33      
17 B2 916 873 1.65      
18 B2 530 505 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 11330.3 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10798.9 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 PBE1PBE/6-31G**
ABC
0.31476 0.14017 0.09698

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.781
O2 0.000 0.000 1.971
O3 0.000 1.103 -0.022
O4 0.000 -1.103 -0.022
C5 0.000 0.665 -1.324
C6 0.000 -0.665 -1.324
H7 0.000 1.412 -2.101
H8 0.000 -1.412 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.19001.36471.36472.20782.20783.20903.2090
O21.19002.27822.27823.36173.36174.30964.3096
O31.36472.27822.20641.37392.19562.10123.2628
O41.36472.27822.20642.19561.37393.26282.1012
C52.20783.36171.37392.19561.32941.07762.2171
C62.20783.36172.19561.37391.32942.21711.0776
H73.20904.30962.10123.26281.07762.21712.8241
H83.20904.30963.26282.10122.21711.07762.8241

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 107.446 C1 O4 C6 107.446
O2 C1 O3 126.059 O2 C1 O4 126.059
O3 C1 O4 107.882 O3 C5 C6 108.613
O3 C5 H7 117.474 O4 C6 C5 108.613
O4 C6 H8 117.474 C5 C6 H8 133.912
C6 C5 H7 133.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.820      
2 O -0.459      
3 O -0.442      
4 O -0.442      
5 C 0.036      
6 C 0.036      
7 H 0.225      
8 H 0.225      


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 -4.647 4.647
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.517 0.000 0.000
y 0.000 -32.005 0.000
z 0.000 0.000 -32.598
Traceless
 xyz
x -0.215 0.000 0.000
y 0.000 0.553 0.000
z 0.000 0.000 -0.337
Polar
3z2-r2-0.675
x2-y2-0.512
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.576 0.000 0.000
y 0.000 5.375 0.000
z 0.000 0.000 6.920


<r2> (average value of r2) Å2
<r2> 113.602
(<r2>)1/2 10.658