Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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 |
3297 |
3270 |
0.00 |
779.72 |
0.32 |
0.49 |
2 |
Ag |
2064 |
2047 |
0.00 |
23.49 |
0.39 |
0.56 |
3 |
Ag |
1135 |
1126 |
0.00 |
34.76 |
0.53 |
0.69 |
4 |
Ag |
915 |
908 |
0.00 |
49.42 |
0.16 |
0.27 |
5 |
Ag |
329 |
327 |
0.00 |
2.13 |
0.50 |
0.66 |
6 |
Au |
928 |
921 |
109.45 |
0.00 |
0.00 |
0.00 |
7 |
Au |
245 |
243 |
0.08 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
676 |
670 |
0.00 |
3.72 |
0.75 |
0.86 |
9 |
Bu |
3297 |
3270 |
3.00 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1710 |
1696 |
145.96 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1093 |
1084 |
365.53 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
274 |
272 |
6.61 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7981.3 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7915.8 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.588 |
|
|
|
2 |
C |
0.588 |
|
|
|
3 |
N |
-0.790 |
|
|
|
4 |
N |
-0.790 |
|
|
|
5 |
H |
0.202 |
|
|
|
6 |
H |
0.202 |
|
|
|
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 |
-20.509 |
-7.120 |
0.000 |
y |
-7.120 |
-23.611 |
0.000 |
z |
0.000 |
0.000 |
-23.208 |
|
Traceless |
| x | y | z |
x |
2.901 |
-7.120 |
0.000 |
y |
-7.120 |
-1.753 |
0.000 |
z |
0.000 |
0.000 |
-1.148 |
|
Polar |
3z2-r2 | -2.296 |
x2-y2 | 3.103 |
xy | -7.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.114 |
-2.138 |
0.000 |
y |
-2.138 |
11.704 |
0.000 |
z |
0.000 |
0.000 |
3.754 |
<r2> (average value of r
2) Å
2
<r2> |
80.915 |
(<r2>)1/2 |
8.995 |