Vibrational Frequencies calculated at B3LYPultrafine/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' |
3121 |
3028 |
28.10 |
|
|
|
2 |
A' |
3116 |
3023 |
48.27 |
|
|
|
3 |
A' |
3037 |
2946 |
7.48 |
|
|
|
4 |
A' |
3018 |
2927 |
39.24 |
|
|
|
5 |
A' |
1482 |
1438 |
4.23 |
|
|
|
6 |
A' |
1460 |
1416 |
5.62 |
|
|
|
7 |
A' |
1398 |
1357 |
14.62 |
|
|
|
8 |
A' |
1356 |
1315 |
14.38 |
|
|
|
9 |
A' |
1188 |
1153 |
11.61 |
|
|
|
10 |
A' |
1143 |
1109 |
48.86 |
|
|
|
11 |
A' |
950 |
921 |
41.61 |
|
|
|
12 |
A' |
825 |
800 |
11.18 |
|
|
|
13 |
A' |
474 |
459 |
2.61 |
|
|
|
14 |
A' |
349 |
339 |
0.93 |
|
|
|
15 |
A' |
257 |
249 |
0.15 |
|
|
|
16 |
A" |
3119 |
3026 |
16.44 |
|
|
|
17 |
A" |
3109 |
3015 |
0.01 |
|
|
|
18 |
A" |
3033 |
2942 |
15.35 |
|
|
|
19 |
A" |
1456 |
1412 |
0.08 |
|
|
|
20 |
A" |
1451 |
1407 |
0.26 |
|
|
|
21 |
A" |
1396 |
1354 |
28.09 |
|
|
|
22 |
A" |
1358 |
1317 |
3.79 |
|
|
|
23 |
A" |
1158 |
1124 |
14.34 |
|
|
|
24 |
A" |
935 |
907 |
0.04 |
|
|
|
25 |
A" |
924 |
896 |
0.32 |
|
|
|
26 |
A" |
403 |
391 |
6.93 |
|
|
|
27 |
A" |
214 |
207 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20864.0 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 20238.0 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 B3LYPultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
F |
-0.261 |
|
|
|
3 |
H |
-0.002 |
|
|
|
4 |
C |
-0.003 |
|
|
|
5 |
C |
-0.003 |
|
|
|
6 |
H |
0.018 |
|
|
|
7 |
H |
0.018 |
|
|
|
8 |
H |
0.028 |
|
|
|
9 |
H |
0.028 |
|
|
|
10 |
H |
0.026 |
|
|
|
11 |
H |
0.026 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.373 |
-1.098 |
0.000 |
1.758 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.825 |
1.400 |
0.000 |
y |
1.400 |
-26.359 |
0.000 |
z |
0.000 |
0.000 |
-24.717 |
|
Traceless |
| x | y | z |
x |
-0.287 |
1.400 |
0.000 |
y |
1.400 |
-1.088 |
0.000 |
z |
0.000 |
0.000 |
1.375 |
|
Polar |
3z2-r2 | 2.750 |
x2-y2 | 0.534 |
xy | 1.400 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.010 |
-0.015 |
0.000 |
y |
-0.015 |
5.095 |
0.000 |
z |
0.000 |
0.000 |
5.713 |
<r2> (average value of r
2) Å
2
<r2> |
86.285 |
(<r2>)1/2 |
9.289 |