Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3584 |
3256 |
51.16 |
|
|
|
2 |
A1 |
3283 |
2983 |
5.83 |
|
|
|
3 |
A1 |
1941 |
1763 |
9.96 |
|
|
|
4 |
A1 |
1572 |
1428 |
0.01 |
|
|
|
5 |
A1 |
1087 |
987 |
3.79 |
|
|
|
6 |
B1 |
674 |
612 |
41.43 |
|
|
|
7 |
B1 |
499 |
453 |
51.83 |
|
|
|
8 |
B1 |
406 |
369 |
10.51 |
|
|
|
9 |
B2 |
3381 |
3072 |
1.08 |
|
|
|
10 |
B2 |
1112 |
1010 |
2.84 |
|
|
|
11 |
B2 |
722 |
656 |
54.96 |
|
|
|
12 |
B2 |
376 |
341 |
9.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9317.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 8466.1 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.499 |
|
|
|
2 |
C |
0.212 |
|
|
|
3 |
C |
-0.268 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.227 |
|
|
|
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 |
-0.205 |
0.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.427 |
0.000 |
0.000 |
y |
0.000 |
-18.664 |
0.000 |
z |
0.000 |
0.000 |
-12.702 |
|
Traceless |
| x | y | z |
x |
-4.744 |
0.000 |
0.000 |
y |
0.000 |
-2.099 |
0.000 |
z |
0.000 |
0.000 |
6.844 |
|
Polar |
3z2-r2 | 13.687 |
x2-y2 | -1.763 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.680 |
0.000 |
0.000 |
y |
0.000 |
3.878 |
0.000 |
z |
0.000 |
0.000 |
7.802 |
<r2> (average value of r
2) Å
2
<r2> |
44.866 |
(<r2>)1/2 |
6.698 |