Vibrational Frequencies calculated at M06-2X/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 |
A1 |
3249 |
3077 |
0.00 |
|
|
|
2 |
A1 |
3230 |
3059 |
3.10 |
|
|
|
3 |
A1 |
1721 |
1630 |
0.04 |
|
|
|
4 |
A1 |
1613 |
1528 |
220.24 |
|
|
|
5 |
A1 |
1377 |
1304 |
39.15 |
|
|
|
6 |
A1 |
1310 |
1240 |
35.11 |
|
|
|
7 |
A1 |
1096 |
1038 |
7.90 |
|
|
|
8 |
A1 |
844 |
799 |
12.61 |
|
|
|
9 |
A1 |
721 |
683 |
20.10 |
|
|
|
10 |
A1 |
487 |
462 |
0.05 |
|
|
|
11 |
A1 |
302 |
286 |
1.70 |
|
|
|
12 |
A2 |
893 |
845 |
0.00 |
|
|
|
13 |
A2 |
585 |
554 |
0.00 |
|
|
|
14 |
A2 |
261 |
247 |
0.00 |
|
|
|
15 |
B1 |
975 |
923 |
0.60 |
|
|
|
16 |
B1 |
778 |
737 |
71.35 |
|
|
|
17 |
B1 |
665 |
630 |
0.68 |
|
|
|
18 |
B1 |
550 |
521 |
0.15 |
|
|
|
19 |
B1 |
309 |
292 |
0.05 |
|
|
|
20 |
B1 |
160 |
151 |
0.18 |
|
|
|
21 |
B2 |
3244 |
3072 |
0.07 |
|
|
|
22 |
B2 |
1723 |
1632 |
79.83 |
|
|
|
23 |
B2 |
1560 |
1478 |
89.92 |
|
|
|
24 |
B2 |
1359 |
1287 |
0.04 |
|
|
|
25 |
B2 |
1297 |
1228 |
39.98 |
|
|
|
26 |
B2 |
1183 |
1120 |
3.67 |
|
|
|
27 |
B2 |
1076 |
1019 |
108.05 |
|
|
|
28 |
B2 |
584 |
553 |
2.76 |
|
|
|
29 |
B2 |
508 |
481 |
1.12 |
|
|
|
30 |
B2 |
270 |
256 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16963.9 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 16064.8 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.249 |
|
|
|
2 |
C |
0.321 |
|
|
|
3 |
C |
0.321 |
|
|
|
4 |
C |
-0.230 |
|
|
|
5 |
C |
-0.230 |
|
|
|
6 |
C |
-0.163 |
|
|
|
7 |
F |
-0.273 |
|
|
|
8 |
F |
-0.285 |
|
|
|
9 |
F |
-0.285 |
|
|
|
10 |
H |
0.195 |
|
|
|
11 |
H |
0.195 |
|
|
|
12 |
H |
0.186 |
|
|
|
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 |
-2.715 |
2.715 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.132 |
0.000 |
0.000 |
y |
0.000 |
-48.701 |
0.000 |
z |
0.000 |
0.000 |
-45.225 |
|
Traceless |
| x | y | z |
x |
-2.168 |
0.000 |
0.000 |
y |
0.000 |
-1.523 |
0.000 |
z |
0.000 |
0.000 |
3.691 |
|
Polar |
3z2-r2 | 7.382 |
x2-y2 | -0.430 |
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 |
3.590 |
0.000 |
0.000 |
y |
0.000 |
10.557 |
0.000 |
z |
0.000 |
0.000 |
10.555 |
<r2> (average value of r
2) Å
2
<r2> |
287.163 |
(<r2>)1/2 |
16.946 |