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

using model chemistry: B3LYP/3-21G

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/3-21G
 hartrees
Energy at 0K-339.275507
Energy at 298.15K 
HF Energy-339.275507
Nuclear repulsion energy224.479402
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/3-21G
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 3363 3245 0.78      
2 A1 1920 1852 451.97      
3 A1 1646 1589 0.35      
4 A1 1178 1137 51.79      
5 A1 1062 1025 72.74      
6 A1 832 802 28.70      
7 A1 723 698 3.56      
8 A2 887 856 0.00      
9 A2 567 547 0.00      
10 B1 776 748 26.39      
11 B1 716 690 79.51      
12 B1 239 231 2.83      
13 B2 3334 3217 7.55      
14 B2 1344 1297 2.50      
15 B2 1029 993 74.36      
16 B2 939 906 44.74      
17 B2 848 818 7.70      
18 B2 503 485 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 10952.0 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 10567.6 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/3-21G
ABC
0.30173 0.13277 0.09220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.818
O2 0.000 0.000 2.019
O3 0.000 1.136 -0.025
O4 0.000 -1.136 -0.025
C5 0.000 0.666 -1.364
C6 0.000 -0.666 -1.364
H7 0.000 1.401 -2.144
H8 0.000 -1.401 -2.144

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20111.41451.41452.28142.28143.27683.2768
O21.20112.33842.33843.44803.44804.39264.3926
O31.41452.33842.27181.41932.24482.13563.3058
O41.41452.33842.27182.24481.41933.30582.1356
C52.28143.44801.41932.24481.33151.07212.2094
C62.28143.44802.24481.41931.33152.20941.0721
H73.27684.39262.13563.30581.07212.20942.8028
H83.27684.39263.30582.13562.20941.07212.8028

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 107.234 C1 O4 C6 107.234
O2 C1 O3 126.580 O2 C1 O4 126.580
O3 C1 O4 106.840 O3 C5 C6 109.346
O3 C5 H7 117.326 O4 C6 C5 109.346
O4 C6 H8 117.326 C5 C6 H8 133.328
C6 C5 H7 133.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 O -0.459      
3 O -0.490      
4 O -0.490      
5 C 0.033      
6 C 0.033      
7 H 0.250      
8 H 0.250      


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 -4.508 4.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.934 0.000 0.000
y 0.000 -33.471 0.000
z 0.000 0.000 -32.120
Traceless
 xyz
x -0.138 0.000 0.000
y 0.000 -0.944 0.000
z 0.000 0.000 1.083
Polar
3z2-r22.165
x2-y20.537
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.792 0.000 0.000
y 0.000 4.912 0.000
z 0.000 0.000 6.810


<r2> (average value of r2) Å2
<r2> 118.563
(<r2>)1/2 10.889