Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3117 |
3006 |
26.71 |
|
|
|
2 |
A' |
3057 |
2947 |
36.00 |
|
|
|
3 |
A' |
3046 |
2937 |
15.85 |
|
|
|
4 |
A' |
1521 |
1466 |
0.99 |
|
|
|
5 |
A' |
1503 |
1450 |
2.17 |
|
|
|
6 |
A' |
1427 |
1376 |
29.53 |
|
|
|
7 |
A' |
1398 |
1348 |
3.59 |
|
|
|
8 |
A' |
1121 |
1081 |
21.39 |
|
|
|
9 |
A' |
1051 |
1013 |
92.98 |
|
|
|
10 |
A' |
880 |
848 |
25.59 |
|
|
|
11 |
A' |
408 |
394 |
6.75 |
|
|
|
12 |
A" |
3136 |
3024 |
39.53 |
|
|
|
13 |
A" |
3101 |
2990 |
15.63 |
|
|
|
14 |
A" |
1486 |
1433 |
6.74 |
|
|
|
15 |
A" |
1293 |
1247 |
0.07 |
|
|
|
16 |
A" |
1184 |
1141 |
4.88 |
|
|
|
17 |
A" |
813 |
784 |
0.75 |
|
|
|
18 |
A" |
254 |
245 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14897.6 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 14364.3 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.049 |
|
|
|
2 |
C |
-0.465 |
|
|
|
3 |
F |
-0.333 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.004 |
0.839 |
0.000 |
2.173 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.292 |
-0.399 |
0.000 |
y |
-0.399 |
-18.351 |
0.000 |
z |
0.000 |
0.000 |
-18.405 |
|
Traceless |
| x | y | z |
x |
-2.914 |
-0.399 |
0.000 |
y |
-0.399 |
1.497 |
0.000 |
z |
0.000 |
0.000 |
1.417 |
|
Polar |
3z2-r2 | 2.834 |
x2-y2 | -2.941 |
xy | -0.399 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.090 |
-0.079 |
0.000 |
y |
-0.079 |
3.924 |
0.000 |
z |
0.000 |
0.000 |
3.685 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |