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' |
3456 |
3105 |
9.43 |
|
|
|
2 |
A' |
3427 |
3079 |
9.16 |
|
|
|
3 |
A' |
3363 |
3021 |
0.51 |
|
|
|
4 |
A' |
1894 |
1701 |
113.21 |
|
|
|
5 |
A' |
1561 |
1402 |
7.73 |
|
|
|
6 |
A' |
1457 |
1309 |
1.29 |
|
|
|
7 |
A' |
1286 |
1156 |
113.35 |
|
|
|
8 |
A' |
1033 |
928 |
47.80 |
|
|
|
9 |
A' |
524 |
471 |
5.40 |
|
|
|
10 |
A" |
1094 |
983 |
18.21 |
|
|
|
11 |
A" |
1026 |
922 |
73.71 |
|
|
|
12 |
A" |
800 |
719 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10459.6 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9397.9 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 |
0.257 |
|
|
|
2 |
C |
-0.473 |
|
|
|
3 |
F |
-0.366 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.209 |
0.935 |
0.000 |
1.529 |
CHELPG |
1.218 |
0.908 |
0.000 |
1.519 |
AIM |
-1.853 |
-0.369 |
0.000 |
1.890 |
ESP |
1.196 |
0.901 |
0.000 |
1.497 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.413 |
-0.804 |
0.000 |
y |
-0.804 |
-15.197 |
0.000 |
z |
0.000 |
0.000 |
-18.699 |
|
Traceless |
| x | y | z |
x |
-0.465 |
-0.804 |
0.000 |
y |
-0.804 |
2.860 |
0.000 |
z |
0.000 |
0.000 |
-2.394 |
|
Polar |
3z2-r2 | -4.789 |
x2-y2 | -2.217 |
xy | -0.804 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.295 |
-0.638 |
0.000 |
y |
-0.638 |
3.121 |
0.000 |
z |
0.000 |
0.000 |
1.429 |
<r2> (average value of r
2) Å
2
<r2> |
42.193 |
(<r2>)1/2 |
6.496 |