Vibrational Frequencies calculated at ROHF/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' |
3282 |
2977 |
21.88 |
|
|
|
2 |
A' |
1963 |
1781 |
46.72 |
|
|
|
3 |
A' |
1562 |
1417 |
84.25 |
|
|
|
4 |
A' |
1439 |
1305 |
116.48 |
|
|
|
5 |
A' |
1362 |
1235 |
218.75 |
|
|
|
6 |
A' |
897 |
814 |
39.55 |
|
|
|
7 |
A' |
742 |
673 |
46.34 |
|
|
|
8 |
A' |
545 |
494 |
29.18 |
|
|
|
9 |
A' |
460 |
417 |
7.01 |
|
|
|
10 |
A' |
259 |
235 |
9.28 |
|
|
|
11 |
A" |
1393 |
1263 |
287.11 |
|
|
|
12 |
A" |
1122 |
1017 |
4.36 |
|
|
|
13 |
A" |
552 |
501 |
7.40 |
|
|
|
14 |
A" |
324 |
293 |
0.61 |
|
|
|
15 |
A" |
74 |
67 |
18.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7988.1 cm
-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 7245.2 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 ROHF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.083 |
|
|
|
2 |
C |
0.252 |
|
|
|
3 |
O |
-0.451 |
|
|
|
4 |
F |
-0.374 |
|
|
|
5 |
F |
-0.383 |
|
|
|
6 |
F |
-0.383 |
|
|
|
7 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.000 |
-0.184 |
0.000 |
2.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.114 |
-3.151 |
0.000 |
y |
-3.151 |
-36.669 |
0.000 |
z |
0.000 |
0.000 |
-32.158 |
|
Traceless |
| x | y | z |
x |
3.300 |
-3.151 |
0.000 |
y |
-3.151 |
-5.033 |
0.000 |
z |
0.000 |
0.000 |
1.733 |
|
Polar |
3z2-r2 | 3.466 |
x2-y2 | 5.555 |
xy | -3.151 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
127.372 |
(<r2>)1/2 |
11.286 |