Vibrational Frequencies calculated at HF/LANL2DZ
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' |
3303 |
2972 |
83.59 |
|
|
|
2 |
A' |
3286 |
2957 |
20.10 |
|
|
|
3 |
A' |
3214 |
2893 |
26.25 |
|
|
|
4 |
A' |
1668 |
1501 |
1.93 |
|
|
|
5 |
A' |
1650 |
1485 |
6.18 |
|
|
|
6 |
A' |
1577 |
1419 |
20.37 |
|
|
|
7 |
A' |
1535 |
1381 |
14.67 |
|
|
|
8 |
A' |
1222 |
1099 |
19.35 |
|
|
|
9 |
A' |
1131 |
1017 |
78.14 |
|
|
|
10 |
A' |
930 |
837 |
45.67 |
|
|
|
11 |
A' |
425 |
382 |
10.92 |
|
|
|
12 |
A" |
3358 |
3022 |
75.81 |
|
|
|
13 |
A" |
3311 |
2980 |
16.94 |
|
|
|
14 |
A" |
1629 |
1466 |
7.84 |
|
|
|
15 |
A" |
1400 |
1260 |
0.03 |
|
|
|
16 |
A" |
1282 |
1153 |
8.51 |
|
|
|
17 |
A" |
898 |
808 |
1.10 |
|
|
|
18 |
A" |
252 |
226 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16034.0 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 14429.0 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
C |
-0.532 |
|
|
|
3 |
F |
-0.409 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.196 |
|
|
|
8 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.583 |
1.235 |
0.000 |
2.863 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.910 |
-0.710 |
0.000 |
y |
-0.710 |
-17.803 |
0.000 |
z |
0.000 |
0.000 |
-17.976 |
|
Traceless |
| x | y | z |
x |
-4.021 |
-0.710 |
0.000 |
y |
-0.710 |
2.140 |
0.000 |
z |
0.000 |
0.000 |
1.881 |
|
Polar |
3z2-r2 | 3.761 |
x2-y2 | -4.108 |
xy | -0.710 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.228 |
0.047 |
0.000 |
y |
0.047 |
3.042 |
0.000 |
z |
0.000 |
0.000 |
2.958 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |