Vibrational Frequencies calculated at B3LYP/3-21G*
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' |
3134 |
3015 |
22.58 |
|
|
|
2 |
A' |
3067 |
2950 |
7.86 |
|
|
|
3 |
A' |
3042 |
2927 |
43.43 |
|
|
|
4 |
A' |
1592 |
1531 |
0.43 |
|
|
|
5 |
A' |
1567 |
1508 |
4.57 |
|
|
|
6 |
A' |
1468 |
1412 |
8.90 |
|
|
|
7 |
A' |
1455 |
1400 |
23.05 |
|
|
|
8 |
A' |
1153 |
1109 |
21.89 |
|
|
|
9 |
A' |
1056 |
1016 |
39.61 |
|
|
|
10 |
A' |
900 |
866 |
5.70 |
|
|
|
11 |
A' |
373 |
359 |
5.71 |
|
|
|
12 |
A" |
3141 |
3021 |
31.87 |
|
|
|
13 |
A" |
3073 |
2956 |
38.88 |
|
|
|
14 |
A" |
1551 |
1492 |
6.08 |
|
|
|
15 |
A" |
1334 |
1284 |
0.94 |
|
|
|
16 |
A" |
1203 |
1157 |
3.93 |
|
|
|
17 |
A" |
851 |
818 |
1.65 |
|
|
|
18 |
A" |
260 |
250 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15109.4 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 14535.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.068 |
|
|
|
2 |
C |
-0.603 |
|
|
|
3 |
F |
-0.304 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.687 |
0.733 |
0.000 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.459 |
-0.213 |
0.000 |
y |
-0.213 |
-17.824 |
0.000 |
z |
0.000 |
0.000 |
-18.026 |
|
Traceless |
| x | y | z |
x |
-2.534 |
-0.213 |
0.000 |
y |
-0.213 |
1.418 |
0.000 |
z |
0.000 |
0.000 |
1.116 |
|
Polar |
3z2-r2 | 2.231 |
x2-y2 | -2.635 |
xy | -0.213 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.260 |
-0.008 |
0.000 |
y |
-0.008 |
3.184 |
0.000 |
z |
0.000 |
0.000 |
3.061 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |