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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-339.215329
Energy at 298.15K 
HF Energy-339.215329
Nuclear repulsion energy221.631451
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 BLYP/3-21G*
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 3272 3250 0.12      
2 A1 1838 1826 381.13      
3 A1 1579 1568 0.58      
4 A1 1139 1131 35.11      
5 A1 1003 997 60.33      
6 A1 767 762 30.99      
7 A1 688 684 3.29      
8 A2 820 815 0.00      
9 A2 546 543 0.00      
10 B1 729 724 30.07      
11 B1 664 659 62.22      
12 B1 232 230 2.43      
13 B2 3243 3222 3.71      
14 B2 1298 1289 0.52      
15 B2 979 973 56.03      
16 B2 887 881 30.90      
17 B2 760 755 21.65      
18 B2 473 470 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 10457.4 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10389.5 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 BLYP/3-21G*
ABC
0.29183 0.12995 0.08991

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.829
O2 0.000 0.000 2.042
O3 0.000 1.159 -0.029
O4 0.000 -1.159 -0.029
C5 0.000 0.671 -1.377
C6 0.000 -0.671 -1.377
H7 0.000 1.410 -2.164
H8 0.000 -1.410 -2.164

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.21311.44141.44142.30612.30613.30913.3091
O21.21312.37282.37283.48463.48464.43674.4367
O31.44142.37282.31701.43382.27322.15063.3408
O41.44142.37282.31702.27321.43383.34082.1506
C52.30613.48461.43382.27321.34301.07972.2258
C62.30613.48462.27321.43381.34302.22581.0797
H73.30914.43672.15063.34081.07972.22582.8209
H83.30914.43673.34082.15062.22581.07972.8209

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 106.656 C1 O4 C6 106.656
O2 C1 O3 126.513 O2 C1 O4 126.513
O3 C1 O4 106.974 O3 C5 C6 109.857
O3 C5 H7 116.955 O4 C6 C5 109.857
O4 C6 H8 116.955 C5 C6 H8 133.188
C6 C5 H7 133.188
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.768      
2 O -0.421      
3 O -0.428      
4 O -0.428      
5 C 0.029      
6 C 0.029      
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 -4.146 4.146
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.029 0.000 0.000
y 0.000 -33.240 0.000
z 0.000 0.000 -31.955
Traceless
 xyz
x -0.431 0.000 0.000
y 0.000 -0.747 0.000
z 0.000 0.000 1.179
Polar
3z2-r22.358
x2-y20.211
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.838 0.000 0.000
y 0.000 5.084 0.000
z 0.000 0.000 7.268


<r2> (average value of r2) Å2
<r2> 120.940
(<r2>)1/2 10.997