Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
3270 |
3148 |
4.78 |
|
|
|
2 |
A' |
3205 |
3086 |
12.18 |
|
|
|
3 |
A' |
3171 |
3053 |
1.47 |
|
|
|
4 |
A' |
1729 |
1664 |
108.96 |
|
|
|
5 |
A' |
1419 |
1366 |
4.56 |
|
|
|
6 |
A' |
1337 |
1287 |
2.12 |
|
|
|
7 |
A' |
1184 |
1140 |
107.04 |
|
|
|
8 |
A' |
947 |
912 |
38.19 |
|
|
|
9 |
A' |
486 |
467 |
3.97 |
|
|
|
10 |
A" |
969 |
933 |
35.82 |
|
|
|
11 |
A" |
870 |
838 |
61.42 |
|
|
|
12 |
A" |
733 |
706 |
2.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9659.8 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 9299.5 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.064 |
|
|
|
2 |
C |
-0.524 |
|
|
|
3 |
F |
-0.215 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.238 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.090 |
0.838 |
0.000 |
1.375 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.322 |
-0.685 |
0.000 |
y |
-0.685 |
-15.233 |
0.000 |
z |
0.000 |
0.000 |
-18.983 |
|
Traceless |
| x | y | z |
x |
-0.215 |
-0.685 |
0.000 |
y |
-0.685 |
2.920 |
0.000 |
z |
0.000 |
0.000 |
-2.705 |
|
Polar |
3z2-r2 | -5.411 |
x2-y2 | -2.090 |
xy | -0.685 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.524 |
-0.550 |
0.000 |
y |
-0.550 |
3.312 |
0.000 |
z |
0.000 |
0.000 |
1.845 |
<r2> (average value of r
2) Å
2
<r2> |
42.874 |
(<r2>)1/2 |
6.548 |