Vibrational Frequencies calculated at PBE1PBE/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 |
3153 |
3028 |
26.39 |
43.78 |
0.72 |
0.84 |
2 |
A |
3106 |
2983 |
4.03 |
153.59 |
0.05 |
0.09 |
3 |
A |
3091 |
2968 |
0.05 |
88.12 |
0.17 |
0.29 |
4 |
A |
1564 |
1502 |
1.90 |
21.30 |
0.74 |
0.85 |
5 |
A |
1517 |
1457 |
10.11 |
11.35 |
0.75 |
0.86 |
6 |
A |
1469 |
1411 |
5.62 |
4.67 |
0.75 |
0.86 |
7 |
A |
1351 |
1297 |
0.37 |
27.25 |
0.71 |
0.83 |
8 |
A |
1272 |
1222 |
0.02 |
14.57 |
0.74 |
0.85 |
9 |
A |
1137 |
1092 |
10.03 |
2.42 |
0.74 |
0.85 |
10 |
A |
1032 |
992 |
30.89 |
5.54 |
0.67 |
0.80 |
11 |
A |
901 |
866 |
0.79 |
10.70 |
0.15 |
0.26 |
12 |
A |
554 |
532 |
2.76 |
0.90 |
0.71 |
0.83 |
13 |
A |
264 |
253 |
4.75 |
0.30 |
0.48 |
0.65 |
14 |
A |
93 |
89 |
3.14 |
0.03 |
0.54 |
0.70 |
15 |
B |
3166 |
3041 |
22.82 |
14.25 |
0.75 |
0.86 |
16 |
B |
3143 |
3018 |
13.24 |
89.45 |
0.75 |
0.86 |
17 |
B |
3090 |
2968 |
64.99 |
37.83 |
0.75 |
0.86 |
18 |
B |
1579 |
1516 |
7.77 |
0.08 |
0.75 |
0.86 |
19 |
B |
1441 |
1384 |
10.63 |
1.40 |
0.75 |
0.86 |
20 |
B |
1422 |
1366 |
4.34 |
2.79 |
0.75 |
0.86 |
21 |
B |
1264 |
1214 |
7.82 |
2.72 |
0.75 |
0.86 |
22 |
B |
1141 |
1095 |
19.58 |
0.10 |
0.75 |
0.86 |
23 |
B |
1105 |
1061 |
38.32 |
4.66 |
0.75 |
0.86 |
24 |
B |
1000 |
960 |
17.73 |
4.74 |
0.75 |
0.86 |
25 |
B |
798 |
767 |
2.44 |
0.65 |
0.75 |
0.86 |
26 |
B |
392 |
376 |
7.56 |
0.34 |
0.75 |
0.86 |
27 |
B |
215 |
207 |
16.04 |
0.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20129.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 19332.2 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.559 |
|
|
|
2 |
C |
-0.099 |
|
|
|
3 |
C |
-0.099 |
|
|
|
4 |
F |
-0.308 |
|
|
|
5 |
F |
-0.308 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.215 |
|
|
|
10 |
H |
0.232 |
|
|
|
11 |
H |
0.215 |
|
|
|
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 |
2.153 |
2.153 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.629 |
-3.722 |
0.000 |
y |
-3.722 |
-27.847 |
0.000 |
z |
0.000 |
0.000 |
-29.297 |
|
Traceless |
| x | y | z |
x |
-3.057 |
-3.722 |
0.000 |
y |
-3.722 |
2.616 |
0.000 |
z |
0.000 |
0.000 |
0.441 |
|
Polar |
3z2-r2 | 0.882 |
x2-y2 | -3.782 |
xy | -3.722 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.389 |
-0.028 |
0.000 |
y |
-0.028 |
4.807 |
0.000 |
z |
0.000 |
0.000 |
4.348 |
<r2> (average value of r
2) Å
2
<r2> |
123.288 |
(<r2>)1/2 |
11.104 |