Vibrational Frequencies calculated at B1B95/3-21G
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' |
3318 |
3175 |
2.25 |
37.48 |
0.70 |
0.82 |
2 |
A' |
3247 |
3106 |
11.31 |
114.94 |
0.24 |
0.39 |
3 |
A' |
3221 |
3082 |
1.80 |
35.02 |
0.17 |
0.30 |
4 |
A' |
1760 |
1684 |
78.21 |
11.62 |
0.10 |
0.18 |
5 |
A' |
1483 |
1419 |
3.59 |
3.97 |
0.59 |
0.74 |
6 |
A' |
1387 |
1327 |
0.69 |
17.26 |
0.62 |
0.77 |
7 |
A' |
1203 |
1151 |
61.51 |
2.76 |
0.17 |
0.29 |
8 |
A' |
970 |
928 |
22.64 |
4.89 |
0.38 |
0.55 |
9 |
A' |
481 |
460 |
3.46 |
1.86 |
0.68 |
0.81 |
10 |
A" |
1026 |
982 |
21.05 |
1.27 |
0.75 |
0.86 |
11 |
A" |
953 |
912 |
95.02 |
1.50 |
0.75 |
0.86 |
12 |
A" |
747 |
714 |
0.99 |
10.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9898.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9469.6 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.103 |
|
|
|
2 |
C |
-0.491 |
|
|
|
3 |
F |
-0.288 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.172 |
0.859 |
0.000 |
1.453 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.202 |
-0.716 |
0.000 |
y |
-0.716 |
-15.149 |
0.000 |
z |
0.000 |
0.000 |
-18.669 |
|
Traceless |
| x | y | z |
x |
-0.293 |
-0.716 |
0.000 |
y |
-0.716 |
2.786 |
0.000 |
z |
0.000 |
0.000 |
-2.494 |
|
Polar |
3z2-r2 | -4.987 |
x2-y2 | -2.053 |
xy | -0.716 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.138 |
-0.449 |
0.000 |
y |
-0.449 |
2.930 |
0.000 |
z |
0.000 |
0.000 |
0.978 |
<r2> (average value of r
2) Å
2
<r2> |
43.300 |
(<r2>)1/2 |
6.580 |