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

using model chemistry: HSEh1PBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-340.961129
Energy at 298.15K 
HF Energy-340.961129
Nuclear repulsion energy230.607662
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 HSEh1PBE/cc-pVTZ
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 3332 3202 0.25      
2 A1 1953 1877 670.61      
3 A1 1695 1629 3.87      
4 A1 1208 1161 159.45      
5 A1 1135 1091 11.06      
6 A1 921 885 29.62      
7 A1 751 722 3.63      
8 A2 850 817 0.00      
9 A2 591 568 0.00      
10 B1 796 765 1.64      
11 B1 730 701 86.29      
12 B1 246 237 0.55      
13 B2 3307 3178 9.53      
14 B2 1381 1327 33.57      
15 B2 1118 1074 102.27      
16 B2 1058 1016 24.48      
17 B2 911 875 0.77      
18 B2 534 513 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11257.4 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 10819.5 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 HSEh1PBE/cc-pVTZ
ABC
0.31665 0.14094 0.09753

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

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 1.964
O3 0.000 1.101 -0.021
O4 0.000 -1.101 -0.021
C5 0.000 0.662 -1.321
C6 0.000 -0.662 -1.321
H7 0.000 1.401 -2.101
H8 0.000 -1.401 -2.101

Atom - Atom Distances (Å)
  C1 O2 O3 O4 C5 C6 H7 H8
C11.18291.36191.36192.20392.20393.20393.2039
O21.18292.26952.26953.35113.35114.29904.2990
O31.36192.26952.20191.37272.19052.10123.2535
O41.36192.26952.20192.19051.37273.25352.1012
C52.20393.35111.37272.19051.32331.07422.2049
C62.20393.35112.19051.37271.32332.20491.0742
H73.20394.29902.10123.25351.07422.20492.8021
H83.20394.29903.25352.10122.20491.07422.8021

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 107.395 C1 O4 C6 107.395
O2 C1 O3 126.061 O2 C1 O4 126.061
O3 C1 O4 107.879 O3 C5 C6 108.666
O3 C5 H7 117.831 O4 C6 C5 108.666
O4 C6 H8 117.831 C5 C6 H8 133.503
C6 C5 H7 133.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.314      
2 O -0.266      
3 O -0.152      
4 O -0.152      
5 C -0.029      
6 C -0.029      
7 H 0.156      
8 H 0.156      


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 -4.544 4.544
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.886 0.000 0.000
y 0.000 -32.165 0.000
z 0.000 0.000 -33.336
Traceless
 xyz
x -0.136 0.000 0.000
y 0.000 0.946 0.000
z 0.000 0.000 -0.810
Polar
3z2-r2-1.621
x2-y2-0.721
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.515 0.000 0.000
y 0.000 5.992 0.000
z 0.000 0.000 7.525


<r2> (average value of r2) Å2
<r2> 113.349
(<r2>)1/2 10.647