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 |
A |
3283 |
2983 |
26.75 |
|
|
|
2 |
A |
3262 |
2964 |
7.02 |
|
|
|
3 |
A |
3249 |
2952 |
10.73 |
|
|
|
4 |
A |
3180 |
2889 |
10.30 |
|
|
|
5 |
A |
1606 |
1459 |
2.70 |
|
|
|
6 |
A |
1600 |
1453 |
4.40 |
|
|
|
7 |
A |
1552 |
1410 |
21.45 |
|
|
|
8 |
A |
1504 |
1366 |
6.82 |
|
|
|
9 |
A |
1431 |
1301 |
51.14 |
|
|
|
10 |
A |
1252 |
1137 |
143.18 |
|
|
|
11 |
A |
1217 |
1106 |
19.97 |
|
|
|
12 |
A |
1129 |
1026 |
25.97 |
|
|
|
13 |
A |
987 |
897 |
61.37 |
|
|
|
14 |
A |
742 |
675 |
76.35 |
|
|
|
15 |
A |
515 |
467 |
9.42 |
|
|
|
16 |
A |
414 |
376 |
2.04 |
|
|
|
17 |
A |
348 |
316 |
1.75 |
|
|
|
18 |
A |
269 |
245 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13769.5 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 12511.0 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 |
0.287 |
|
|
|
2 |
C |
-0.153 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
F |
-0.461 |
|
|
|
5 |
Cl |
-0.270 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.555 |
-1.494 |
1.028 |
2.388 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.920 |
-1.861 |
0.747 |
y |
-1.861 |
-32.283 |
0.701 |
z |
0.747 |
0.701 |
-29.518 |
|
Traceless |
| x | y | z |
x |
-0.020 |
-1.861 |
0.747 |
y |
-1.861 |
-2.063 |
0.701 |
z |
0.747 |
0.701 |
2.083 |
|
Polar |
3z2-r2 | 4.166 |
x2-y2 | 1.363 |
xy | -1.861 |
xz | 0.747 |
yz | 0.701 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.809 |
-0.054 |
0.170 |
y |
-0.054 |
5.329 |
0.036 |
z |
0.170 |
0.036 |
5.084 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |