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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B2

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-77.179912
Energy at 298.15K-77.179990
HF Energy-77.179912
Nuclear repulsion energy23.527981
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 mPW1PW91/aug-cc-pVDZ
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 3069 2941 5.07      
2 A1 1604 1537 3.85      
3 A1 1388 1331 3.26      
4 B1 815 781 11.24      
5 B2 3157 3025 3.18      
6 B2 986 945 2.20      

Unscaled Zero Point Vibrational Energy (zpe) 5509.4 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 5279.6 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 mPW1PW91/aug-cc-pVDZ
ABC
9.46855 1.27407 1.12296

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.485
C2 0.000 0.000 0.835
H3 0.000 0.940 -1.050
H4 0.000 -0.940 -1.050

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31921.09681.0968
C21.31922.10592.1059
H31.09682.10591.8797
H41.09682.10591.8797

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.683      
2 C -0.331      
3 H -0.176      
4 H -0.176      


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 -0.627 0.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.046 0.000 0.000
y 0.000 -12.118 0.000
z 0.000 0.000 -11.363
Traceless
 xyz
x -2.305 0.000 0.000
y 0.000 0.587 0.000
z 0.000 0.000 1.718
Polar
3z2-r23.437
x2-y2-1.928
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.366 0.000 0.000
y 0.000 3.200 0.000
z 0.000 0.000 4.683


<r2> (average value of r2) Å2
<r2> 17.372
(<r2>)1/2 4.168