Vibrational Frequencies calculated at ROHF/cc-pVTZ
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' |
3403 |
3066 |
5.88 |
|
|
|
2 |
A' |
3365 |
3032 |
6.21 |
|
|
|
3 |
A' |
3308 |
2980 |
0.56 |
|
|
|
4 |
A' |
1859 |
1675 |
129.35 |
|
|
|
5 |
A' |
1538 |
1385 |
6.64 |
|
|
|
6 |
A' |
1443 |
1300 |
3.14 |
|
|
|
7 |
A' |
1279 |
1153 |
120.15 |
|
|
|
8 |
A' |
1027 |
925 |
50.46 |
|
|
|
9 |
A' |
527 |
475 |
5.27 |
|
|
|
10 |
A" |
1083 |
976 |
18.68 |
|
|
|
11 |
A" |
1024 |
923 |
76.06 |
|
|
|
12 |
A" |
802 |
723 |
1.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10328.7 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 9306.2 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.152 |
|
|
|
2 |
C |
-0.372 |
|
|
|
3 |
F |
-0.232 |
|
|
|
4 |
H |
0.140 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.181 |
0.889 |
0.000 |
1.478 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.589 |
-0.880 |
0.002 |
y |
-0.880 |
-15.370 |
0.001 |
z |
0.002 |
0.001 |
-19.068 |
|
Traceless |
| x | y | z |
x |
-0.370 |
-0.880 |
0.002 |
y |
-0.880 |
2.959 |
0.001 |
z |
0.002 |
0.001 |
-2.589 |
|
Polar |
3z2-r2 | -5.177 |
x2-y2 | -2.219 |
xy | -0.880 |
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> |
42.105 |
(<r2>)1/2 |
6.489 |