Vibrational Frequencies calculated at B1B95/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 |
A |
3142 |
3020 |
0.58 |
|
|
|
2 |
A |
1398 |
1343 |
15.67 |
|
|
|
3 |
A |
1277 |
1227 |
8.56 |
|
|
|
4 |
A |
1156 |
1111 |
200.21 |
|
|
|
5 |
A |
1091 |
1048 |
97.75 |
|
|
|
6 |
A |
833 |
801 |
86.29 |
|
|
|
7 |
A |
462 |
444 |
1.68 |
|
|
|
8 |
A |
307 |
295 |
1.25 |
|
|
|
9 |
A |
161 |
154 |
0.80 |
|
|
|
10 |
A |
76 |
74 |
0.64 |
|
|
|
11 |
B |
3153 |
3031 |
11.99 |
|
|
|
12 |
B |
1327 |
1276 |
5.08 |
|
|
|
13 |
B |
1209 |
1163 |
30.30 |
|
|
|
14 |
B |
1122 |
1078 |
31.63 |
|
|
|
15 |
B |
827 |
795 |
107.82 |
|
|
|
16 |
B |
431 |
414 |
10.52 |
|
|
|
17 |
B |
388 |
373 |
7.27 |
|
|
|
18 |
B |
330 |
317 |
12.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9343.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8981.3 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.160 |
|
|
|
2 |
C |
0.160 |
|
|
|
3 |
H |
0.090 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
F |
-0.180 |
|
|
|
6 |
F |
-0.180 |
|
|
|
7 |
Cl |
-0.070 |
|
|
|
8 |
Cl |
-0.070 |
|
|
|
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 |
-0.216 |
0.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.936 |
-2.239 |
0.000 |
y |
-2.239 |
-49.302 |
0.000 |
z |
0.000 |
0.000 |
-49.202 |
|
Traceless |
| x | y | z |
x |
5.316 |
-2.239 |
0.000 |
y |
-2.239 |
-2.733 |
0.000 |
z |
0.000 |
0.000 |
-2.583 |
|
Polar |
3z2-r2 | -5.166 |
x2-y2 | 5.366 |
xy | -2.239 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.889 |
0.663 |
0.000 |
y |
0.663 |
6.165 |
0.000 |
z |
0.000 |
0.000 |
6.779 |
<r2> (average value of r
2) Å
2
<r2> |
243.989 |
(<r2>)1/2 |
15.620 |