Vibrational Frequencies calculated at B3LYP/CEP-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 |
A' |
3149 |
3050 |
98.92 |
|
|
|
2 |
A' |
3134 |
3035 |
93.06 |
|
|
|
3 |
A' |
3082 |
2985 |
25.58 |
|
|
|
4 |
A' |
3046 |
2950 |
20.38 |
|
|
|
5 |
A' |
1518 |
1470 |
15.16 |
|
|
|
6 |
A' |
1498 |
1450 |
8.67 |
|
|
|
7 |
A' |
1434 |
1389 |
18.06 |
|
|
|
8 |
A' |
1334 |
1292 |
16.96 |
|
|
|
9 |
A' |
1205 |
1167 |
17.11 |
|
|
|
10 |
A' |
1128 |
1093 |
42.68 |
|
|
|
11 |
A' |
913 |
884 |
29.94 |
|
|
|
12 |
A' |
784 |
759 |
24.98 |
|
|
|
13 |
A' |
452 |
438 |
3.53 |
|
|
|
14 |
A' |
338 |
327 |
2.01 |
|
|
|
15 |
A' |
237 |
229 |
0.09 |
|
|
|
16 |
A" |
3141 |
3041 |
26.70 |
|
|
|
17 |
A" |
3125 |
3027 |
5.84 |
|
|
|
18 |
A" |
3042 |
2946 |
23.23 |
|
|
|
19 |
A" |
1499 |
1452 |
0.39 |
|
|
|
20 |
A" |
1487 |
1440 |
0.53 |
|
|
|
21 |
A" |
1423 |
1378 |
28.68 |
|
|
|
22 |
A" |
1374 |
1331 |
8.07 |
|
|
|
23 |
A" |
1171 |
1134 |
15.10 |
|
|
|
24 |
A" |
956 |
926 |
0.39 |
|
|
|
25 |
A" |
938 |
909 |
2.59 |
|
|
|
26 |
A" |
378 |
366 |
8.80 |
|
|
|
27 |
A" |
200 |
193 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20993.1 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 20329.7 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.040 |
|
|
|
2 |
F |
-0.297 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
C |
-0.407 |
|
|
|
5 |
C |
-0.407 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.126 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.178 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.169 |
-1.645 |
0.000 |
2.723 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.038 |
2.311 |
0.000 |
y |
2.311 |
-26.539 |
0.000 |
z |
0.000 |
0.000 |
-24.073 |
|
Traceless |
| x | y | z |
x |
-0.732 |
2.311 |
0.000 |
y |
2.311 |
-1.483 |
0.000 |
z |
0.000 |
0.000 |
2.215 |
|
Polar |
3z2-r2 | 4.430 |
x2-y2 | 0.501 |
xy | 2.311 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.603 |
-0.228 |
0.000 |
y |
-0.228 |
4.689 |
0.000 |
z |
0.000 |
0.000 |
5.162 |
<r2> (average value of r
2) Å
2
<r2> |
76.149 |
(<r2>)1/2 |
8.726 |