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

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-341.129130
Energy at 298.15K 
HF Energy-341.129130
Nuclear repulsion energy225.911580
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/cc-pVDZ
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 3233 3238 0.01      
2 A1 1856 1859 525.81      
3 A1 1606 1609 2.17      
4 A1 1124 1126 98.31      
5 A1 1064 1066 27.04      
6 A1 832 833 33.62      
7 A1 708 709 2.54      
8 A2 765 766 0.00      
9 A2 557 558 0.00      
10 B1 727 729 0.20      
11 B1 668 669 65.21      
12 B1 238 238 0.80      
13 B2 3207 3213 4.91      
14 B2 1297 1299 21.67      
15 B2 1042 1043 81.56      
16 B2 941 942 35.32      
17 B2 840 842 3.42      
18 B2 494 494 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 10599.6 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 10616.5 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/cc-pVDZ
ABC
0.30182 0.13573 0.09363

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.799
O2 0.000 0.000 2.002
O3 0.000 1.130 -0.025
O4 0.000 -1.130 -0.025
C5 0.000 0.673 -1.345
C6 0.000 -0.673 -1.345
H7 0.000 1.428 -2.133
H8 0.000 -1.428 -2.133

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.20291.39871.39872.24772.24773.26163.2616
O21.20292.32072.32073.41453.41454.37504.3750
O31.39872.32072.26041.39732.23532.12943.3151
O41.39872.32072.26042.23531.39733.31512.1294
C52.24773.41451.39732.23531.34671.09102.2442
C62.24773.41452.23531.39731.34672.24421.0910
H73.26164.37502.12943.31511.09102.24422.8559
H83.26164.37503.31512.12942.24421.09102.8559

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 107.011 C1 O4 C6 107.011
O2 C1 O3 126.093 O2 C1 O4 126.093
O3 C1 O4 107.814 O3 C5 C6 109.083
O3 C5 H7 117.154 O4 C6 C5 109.083
O4 C6 H8 117.154 C5 C6 H8 133.763
C6 C5 H7 133.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.243      
2 O -0.169      
3 O -0.159      
4 O -0.159      
5 C 0.113      
6 C 0.113      
7 H 0.008      
8 H 0.008      


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 -4.085 4.085
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.741 0.000 0.000
y 0.000 -32.250 0.000
z 0.000 0.000 -32.807
Traceless
 xyz
x -0.212 0.000 0.000
y 0.000 0.523 0.000
z 0.000 0.000 -0.312
Polar
3z2-r2-0.624
x2-y2-0.490
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.729 0.000 0.000
y 0.000 5.696 0.000
z 0.000 0.000 7.601


<r2> (average value of r2) Å2
<r2> 117.047
(<r2>)1/2 10.819