Vibrational Frequencies calculated at ROHF/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' |
3456 |
2958 |
7.44 |
|
|
|
2 |
A' |
3434 |
2939 |
4.15 |
|
|
|
3 |
A' |
3360 |
2876 |
0.32 |
|
|
|
4 |
A' |
1868 |
1599 |
127.86 |
|
|
|
5 |
A' |
1550 |
1327 |
9.13 |
|
|
|
6 |
A' |
1450 |
1241 |
1.48 |
|
|
|
7 |
A' |
1272 |
1089 |
127.08 |
|
|
|
8 |
A' |
1024 |
877 |
59.41 |
|
|
|
9 |
A' |
523 |
447 |
5.12 |
|
|
|
10 |
A" |
1079 |
924 |
27.12 |
|
|
|
11 |
A" |
1035 |
886 |
90.41 |
|
|
|
12 |
A" |
792 |
678 |
2.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10422.1 cm
-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 8920.2 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.223 |
|
|
|
2 |
C |
-0.517 |
|
|
|
3 |
F |
-0.371 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.228 |
|
|
|
6 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.377 |
0.979 |
0.000 |
1.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.869 |
-0.998 |
0.002 |
y |
-0.998 |
-15.464 |
0.001 |
z |
0.002 |
0.001 |
-19.444 |
|
Traceless |
| x | y | z |
x |
-0.415 |
-0.998 |
0.002 |
y |
-0.998 |
3.193 |
0.001 |
z |
0.002 |
0.001 |
-2.778 |
|
Polar |
3z2-r2 | -5.556 |
x2-y2 | -2.405 |
xy | -0.998 |
xz | 0.002 |
yz | 0.001 |
|
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> |
42.580 |
(<r2>)1/2 |
6.525 |