Vibrational Frequencies calculated at HF/6-31+G**
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' |
3440 |
3110 |
5.74 |
32.69 |
0.58 |
0.74 |
2 |
A' |
3413 |
3086 |
4.42 |
96.93 |
0.39 |
0.56 |
3 |
A' |
3341 |
3021 |
0.43 |
69.32 |
0.21 |
0.35 |
4 |
A' |
1865 |
1687 |
129.60 |
69.00 |
0.07 |
0.12 |
5 |
A' |
1539 |
1391 |
8.01 |
5.75 |
0.36 |
0.53 |
6 |
A' |
1443 |
1305 |
1.97 |
24.26 |
0.39 |
0.56 |
7 |
A' |
1270 |
1148 |
129.28 |
2.92 |
0.17 |
0.29 |
8 |
A' |
1021 |
923 |
58.00 |
5.90 |
0.37 |
0.54 |
9 |
A' |
522 |
472 |
5.20 |
2.08 |
0.71 |
0.83 |
10 |
A" |
1076 |
973 |
24.48 |
5.03 |
0.75 |
0.86 |
11 |
A" |
1033 |
934 |
91.81 |
5.81 |
0.75 |
0.86 |
12 |
A" |
791 |
715 |
2.84 |
2.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10376.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9382.1 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.211 |
|
|
|
2 |
C |
-0.327 |
|
|
|
3 |
F |
-0.368 |
|
|
|
4 |
H |
0.160 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.376 |
0.983 |
0.000 |
1.691 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.887 |
-0.986 |
0.000 |
y |
-0.986 |
-15.436 |
0.000 |
z |
0.000 |
0.000 |
-19.410 |
|
Traceless |
| x | y | z |
x |
-0.464 |
-0.986 |
0.000 |
y |
-0.986 |
3.213 |
0.000 |
z |
0.000 |
0.000 |
-2.748 |
|
Polar |
3z2-r2 | -5.497 |
x2-y2 | -2.451 |
xy | -0.986 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.704 |
-0.728 |
0.000 |
y |
-0.728 |
3.385 |
0.000 |
z |
0.000 |
0.000 |
2.570 |
<r2> (average value of r
2) Å
2
<r2> |
42.552 |
(<r2>)1/2 |
6.523 |