Vibrational Frequencies calculated at HF/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
4066 |
3653 |
156.62 |
|
|
|
2 |
A' |
3683 |
3310 |
87.44 |
|
|
|
3 |
A' |
2481 |
2229 |
125.63 |
|
|
|
4 |
A' |
1386 |
1245 |
141.41 |
|
|
|
5 |
A' |
1169 |
1050 |
83.98 |
|
|
|
6 |
A' |
797 |
716 |
49.87 |
|
|
|
7 |
A' |
464 |
417 |
14.68 |
|
|
|
8 |
A" |
700 |
629 |
75.13 |
|
|
|
9 |
A" |
533 |
479 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7638.5 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 6863.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.137 |
|
|
|
2 |
C |
-0.194 |
|
|
|
3 |
O |
-0.700 |
|
|
|
4 |
H |
0.271 |
|
|
|
5 |
H |
0.486 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.672 |
-0.712 |
0.000 |
1.817 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.437 |
-2.094 |
0.003 |
y |
-2.094 |
-11.409 |
0.008 |
z |
0.003 |
0.008 |
-18.366 |
|
Traceless |
| x | y | z |
x |
-2.549 |
-2.094 |
0.003 |
y |
-2.094 |
6.492 |
0.008 |
z |
0.003 |
0.008 |
-3.943 |
|
Polar |
3z2-r2 | -7.887 |
x2-y2 | -6.028 |
xy | -2.094 |
xz | 0.003 |
yz | 0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.705 |
0.459 |
0.001 |
y |
0.459 |
4.889 |
0.007 |
z |
0.001 |
0.007 |
1.414 |
<r2> (average value of r
2) Å
2
<r2> |
39.954 |
(<r2>)1/2 |
6.321 |