Vibrational Frequencies calculated at HF/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' |
3334 |
3010 |
59.18 |
42.74 |
0.09 |
0.17 |
2 |
A' |
3300 |
2979 |
3.11 |
90.60 |
0.69 |
0.81 |
3 |
A' |
3235 |
2920 |
2.06 |
93.73 |
0.03 |
0.05 |
4 |
A' |
1653 |
1492 |
4.69 |
21.30 |
0.75 |
0.86 |
5 |
A' |
1596 |
1441 |
41.23 |
2.77 |
0.68 |
0.81 |
6 |
A' |
1565 |
1413 |
37.54 |
2.04 |
0.74 |
0.85 |
7 |
A' |
1277 |
1153 |
48.67 |
2.04 |
0.10 |
0.19 |
8 |
A' |
1227 |
1107 |
97.69 |
6.96 |
0.74 |
0.85 |
9 |
A' |
937 |
845 |
8.80 |
8.70 |
0.18 |
0.30 |
10 |
A' |
584 |
527 |
11.49 |
0.93 |
0.50 |
0.67 |
11 |
A' |
476 |
429 |
21.41 |
1.18 |
0.62 |
0.77 |
12 |
A" |
3309 |
2987 |
9.15 |
55.54 |
0.75 |
0.86 |
13 |
A" |
1662 |
1500 |
0.42 |
14.69 |
0.75 |
0.86 |
14 |
A" |
1563 |
1411 |
51.58 |
12.03 |
0.75 |
0.86 |
15 |
A" |
1317 |
1189 |
110.14 |
4.27 |
0.75 |
0.86 |
16 |
A" |
1091 |
985 |
39.41 |
6.12 |
0.75 |
0.86 |
17 |
A" |
385 |
347 |
0.01 |
0.30 |
0.75 |
0.86 |
18 |
A" |
258 |
233 |
0.14 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14384.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12983.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.581 |
|
|
|
2 |
C |
-0.695 |
|
|
|
3 |
H |
0.211 |
|
|
|
4 |
F |
-0.406 |
|
|
|
5 |
F |
-0.406 |
|
|
|
6 |
H |
0.253 |
|
|
|
7 |
H |
0.231 |
|
|
|
8 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.315 |
2.623 |
0.000 |
2.642 |
CHELPG |
-2.479 |
0.938 |
0.000 |
2.650 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.145 |
0.793 |
0.000 |
y |
0.793 |
-22.872 |
0.000 |
z |
0.000 |
0.000 |
-25.923 |
|
Traceless |
| x | y | z |
x |
3.252 |
0.793 |
0.000 |
y |
0.793 |
0.662 |
0.000 |
z |
0.000 |
0.000 |
-3.914 |
|
Polar |
3z2-r2 | -7.828 |
x2-y2 | 1.727 |
xy | 0.793 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.825 |
0.004 |
0.000 |
y |
0.004 |
2.810 |
0.000 |
z |
0.000 |
0.000 |
2.919 |
<r2> (average value of r
2) Å
2
<r2> |
72.333 |
(<r2>)1/2 |
8.505 |