Vibrational Frequencies calculated at B3PW91/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3131 |
3003 |
0.00 |
|
|
|
2 |
Ag |
1485 |
1425 |
0.00 |
|
|
|
3 |
Ag |
1151 |
1105 |
0.00 |
|
|
|
4 |
Ag |
1098 |
1053 |
0.00 |
|
|
|
5 |
Ag |
597 |
572 |
0.00 |
|
|
|
6 |
Ag |
346 |
332 |
0.00 |
|
|
|
7 |
Au |
1403 |
1346 |
48.59 |
|
|
|
8 |
Au |
1195 |
1146 |
225.22 |
|
|
|
9 |
Au |
187 |
180 |
3.53 |
|
|
|
10 |
Au |
86 |
82 |
2.04 |
|
|
|
11 |
Bg |
1420 |
1363 |
0.00 |
|
|
|
12 |
Bg |
1141 |
1095 |
0.00 |
|
|
|
13 |
Bg |
467 |
448 |
0.00 |
|
|
|
14 |
Bu |
3148 |
3020 |
58.61 |
|
|
|
15 |
Bu |
1353 |
1298 |
19.50 |
|
|
|
16 |
Bu |
1133 |
1087 |
151.76 |
|
|
|
17 |
Bu |
510 |
489 |
11.97 |
|
|
|
18 |
Bu |
384 |
368 |
56.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10116.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9706.0 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
C |
0.315 |
|
|
|
3 |
H |
0.246 |
|
|
|
4 |
H |
0.246 |
|
|
|
5 |
F |
-0.280 |
|
|
|
6 |
F |
-0.280 |
|
|
|
7 |
F |
-0.280 |
|
|
|
8 |
F |
-0.280 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.896 |
-2.654 |
0.000 |
y |
-2.654 |
-34.649 |
0.000 |
z |
0.000 |
0.000 |
-35.045 |
|
Traceless |
| x | y | z |
x |
6.951 |
-2.654 |
0.000 |
y |
-2.654 |
-3.178 |
0.000 |
z |
0.000 |
0.000 |
-3.772 |
|
Polar |
3z2-r2 | -7.544 |
x2-y2 | 6.753 |
xy | -2.654 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.879 |
0.033 |
0.000 |
y |
0.033 |
2.805 |
0.000 |
z |
0.000 |
0.000 |
3.168 |
<r2> (average value of r
2) Å
2
<r2> |
145.012 |
(<r2>)1/2 |
12.042 |