Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
3223 |
3077 |
0.00 |
|
|
|
2 |
Ag |
2365 |
2257 |
0.00 |
|
|
|
3 |
Ag |
1694 |
1618 |
0.00 |
|
|
|
4 |
Ag |
1323 |
1263 |
0.00 |
|
|
|
5 |
Ag |
1031 |
984 |
0.00 |
|
|
|
6 |
Ag |
548 |
523 |
0.00 |
|
|
|
7 |
Ag |
260 |
248 |
0.00 |
|
|
|
8 |
Au |
992 |
947 |
42.33 |
|
|
|
9 |
Au |
577 |
551 |
4.07 |
|
|
|
10 |
Au |
130 |
124 |
16.70 |
|
|
|
11 |
Bg |
881 |
841 |
0.00 |
|
|
|
12 |
Bg |
401 |
383 |
0.00 |
|
|
|
13 |
Bu |
3228 |
3081 |
7.28 |
|
|
|
14 |
Bu |
2381 |
2273 |
3.58 |
|
|
|
15 |
Bu |
1285 |
1227 |
2.35 |
|
|
|
16 |
Bu |
1041 |
994 |
7.52 |
|
|
|
17 |
Bu |
549 |
524 |
0.71 |
|
|
|
18 |
Bu |
136 |
130 |
19.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11021.1 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 10521.9 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.206 |
|
|
|
2 |
C |
-0.206 |
|
|
|
3 |
C |
0.317 |
|
|
|
4 |
C |
0.317 |
|
|
|
5 |
N |
-0.319 |
|
|
|
6 |
N |
-0.319 |
|
|
|
7 |
H |
0.208 |
|
|
|
8 |
H |
0.208 |
|
|
|
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 |
-31.857 |
-8.538 |
0.000 |
y |
-8.538 |
-52.322 |
0.000 |
z |
0.000 |
0.000 |
-33.187 |
|
Traceless |
| x | y | z |
x |
10.898 |
-8.538 |
0.000 |
y |
-8.538 |
-19.800 |
0.000 |
z |
0.000 |
0.000 |
8.903 |
|
Polar |
3z2-r2 | 17.805 |
x2-y2 | 20.465 |
xy | -8.538 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.849 |
1.981 |
0.000 |
y |
1.981 |
13.961 |
0.000 |
z |
0.000 |
0.000 |
3.700 |
<r2> (average value of r
2) Å
2
<r2> |
201.425 |
(<r2>)1/2 |
14.192 |