Vibrational Frequencies calculated at PBEPBEultrafine/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 |
Ag |
3281 |
3258 |
0.00 |
892.54 |
0.31 |
0.47 |
2 |
Ag |
2064 |
2050 |
0.00 |
21.20 |
0.40 |
0.57 |
3 |
Ag |
1145 |
1137 |
0.00 |
26.78 |
0.66 |
0.79 |
4 |
Ag |
915 |
908 |
0.00 |
37.29 |
0.22 |
0.35 |
5 |
Ag |
320 |
318 |
0.00 |
2.11 |
0.54 |
0.70 |
6 |
Au |
932 |
926 |
112.23 |
0.00 |
0.00 |
0.00 |
7 |
Au |
247 |
245 |
0.06 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
676 |
672 |
0.00 |
6.17 |
0.75 |
0.86 |
9 |
Bu |
3281 |
3258 |
1.99 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1709 |
1697 |
126.69 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1103 |
1096 |
384.33 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
280 |
278 |
6.29 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7976.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 7921.2 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.027 |
|
|
|
2 |
C |
-0.027 |
|
|
|
3 |
N |
-0.140 |
|
|
|
4 |
N |
-0.140 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
H |
0.167 |
|
|
|
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 |
-20.226 |
-6.946 |
0.000 |
y |
-6.946 |
-23.067 |
0.000 |
z |
0.000 |
0.000 |
-22.845 |
|
Traceless |
| x | y | z |
x |
2.731 |
-6.946 |
0.000 |
y |
-6.946 |
-1.532 |
0.000 |
z |
0.000 |
0.000 |
-1.199 |
|
Polar |
3z2-r2 | -2.398 |
x2-y2 | 2.842 |
xy | -6.946 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.531 |
-2.321 |
0.000 |
y |
-2.321 |
10.881 |
0.000 |
z |
0.000 |
0.000 |
3.029 |
<r2> (average value of r
2) Å
2
<r2> |
80.674 |
(<r2>)1/2 |
8.982 |