Vibrational Frequencies calculated at wB97X-D/aug-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 |
3459 |
3308 |
0.00 |
614.73 |
0.30 |
0.46 |
2 |
Ag |
2222 |
2126 |
0.00 |
32.30 |
0.38 |
0.55 |
3 |
Ag |
1179 |
1128 |
0.00 |
24.95 |
0.51 |
0.68 |
4 |
Ag |
946 |
905 |
0.00 |
52.97 |
0.15 |
0.26 |
5 |
Ag |
302 |
289 |
0.00 |
3.75 |
0.55 |
0.71 |
6 |
Au |
973 |
931 |
123.00 |
0.00 |
0.00 |
0.00 |
7 |
Au |
254 |
243 |
0.05 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
672 |
643 |
0.00 |
3.35 |
0.75 |
0.86 |
9 |
Bu |
3459 |
3309 |
21.25 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1777 |
1699 |
225.86 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1152 |
1102 |
373.11 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
286 |
274 |
6.45 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8339.9 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7977.9 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.267 |
|
|
|
2 |
C |
0.267 |
|
|
|
3 |
N |
-0.421 |
|
|
|
4 |
N |
-0.421 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.155 |
|
|
|
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 |
-20.443 |
-7.390 |
0.000 |
y |
-7.390 |
-23.791 |
0.000 |
z |
0.000 |
0.000 |
-22.949 |
|
Traceless |
| x | y | z |
x |
2.927 |
-7.390 |
0.000 |
y |
-7.390 |
-2.094 |
0.000 |
z |
0.000 |
0.000 |
-0.833 |
|
Polar |
3z2-r2 | -1.666 |
x2-y2 | 3.348 |
xy | -7.390 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.781 |
-1.758 |
0.000 |
y |
-1.758 |
11.495 |
0.000 |
z |
0.000 |
0.000 |
3.779 |
<r2> (average value of r
2) Å
2
<r2> |
79.989 |
(<r2>)1/2 |
8.944 |