Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
3316 |
3165 |
2.09 |
37.35 |
0.70 |
0.82 |
2 |
A' |
3243 |
3096 |
11.44 |
115.25 |
0.24 |
0.38 |
3 |
A' |
3218 |
3072 |
1.86 |
34.03 |
0.18 |
0.30 |
4 |
A' |
1757 |
1677 |
79.21 |
11.70 |
0.10 |
0.18 |
5 |
A' |
1485 |
1417 |
3.66 |
3.96 |
0.58 |
0.73 |
6 |
A' |
1390 |
1327 |
0.80 |
16.97 |
0.62 |
0.77 |
7 |
A' |
1205 |
1150 |
61.33 |
2.75 |
0.17 |
0.29 |
8 |
A' |
972 |
928 |
22.77 |
4.91 |
0.38 |
0.55 |
9 |
A' |
484 |
462 |
3.42 |
1.89 |
0.68 |
0.81 |
10 |
A" |
1026 |
980 |
22.57 |
1.38 |
0.75 |
0.86 |
11 |
A" |
953 |
910 |
97.72 |
1.75 |
0.75 |
0.86 |
12 |
A" |
747 |
713 |
1.12 |
9.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9897.3 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 9448.0 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
C |
-0.510 |
|
|
|
3 |
F |
-0.287 |
|
|
|
4 |
H |
0.226 |
|
|
|
5 |
H |
0.241 |
|
|
|
6 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.158 |
0.858 |
0.000 |
1.441 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.195 |
-0.714 |
0.000 |
y |
-0.714 |
-15.132 |
0.000 |
z |
0.000 |
0.000 |
-18.737 |
|
Traceless |
| x | y | z |
x |
-0.260 |
-0.714 |
0.000 |
y |
-0.714 |
2.833 |
0.000 |
z |
0.000 |
0.000 |
-2.573 |
|
Polar |
3z2-r2 | -5.146 |
x2-y2 | -2.063 |
xy | -0.714 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.155 |
-0.456 |
0.000 |
y |
-0.456 |
2.927 |
0.000 |
z |
0.000 |
0.000 |
0.983 |
<r2> (average value of r
2) Å
2
<r2> |
43.396 |
(<r2>)1/2 |
6.588 |