Vibrational Frequencies calculated at B3LYP/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 |
3100 |
2997 |
0.00 |
|
|
|
2 |
Ag |
3016 |
2915 |
0.00 |
|
|
|
3 |
Ag |
1671 |
1615 |
0.00 |
|
|
|
4 |
Ag |
1472 |
1423 |
0.00 |
|
|
|
5 |
Ag |
1407 |
1360 |
0.00 |
|
|
|
6 |
Ag |
1209 |
1168 |
0.00 |
|
|
|
7 |
Ag |
921 |
891 |
0.00 |
|
|
|
8 |
Ag |
596 |
576 |
0.00 |
|
|
|
9 |
Au |
3088 |
2985 |
24.82 |
|
|
|
10 |
Au |
1474 |
1424 |
14.43 |
|
|
|
11 |
Au |
1137 |
1099 |
1.37 |
|
|
|
12 |
Au |
291 |
281 |
6.14 |
|
|
|
13 |
Au |
159 |
154 |
1.97 |
|
|
|
14 |
Bg |
3089 |
2985 |
0.00 |
|
|
|
15 |
Bg |
1473 |
1424 |
0.00 |
|
|
|
16 |
Bg |
1040 |
1006 |
0.00 |
|
|
|
17 |
Bg |
222 |
215 |
0.00 |
|
|
|
18 |
Bu |
3100 |
2996 |
36.30 |
|
|
|
19 |
Bu |
3014 |
2914 |
52.50 |
|
|
|
20 |
Bu |
1478 |
1429 |
30.95 |
|
|
|
21 |
Bu |
1412 |
1364 |
1.90 |
|
|
|
22 |
Bu |
1138 |
1100 |
1.68 |
|
|
|
23 |
Bu |
1015 |
981 |
9.36 |
|
|
|
24 |
Bu |
351 |
339 |
15.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18436.0 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 17820.2 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.102 |
|
|
|
2 |
N |
-0.102 |
|
|
|
3 |
C |
-0.147 |
|
|
|
4 |
C |
-0.147 |
|
|
|
5 |
H |
0.066 |
|
|
|
6 |
H |
0.066 |
|
|
|
7 |
H |
0.092 |
|
|
|
8 |
H |
0.092 |
|
|
|
9 |
H |
0.092 |
|
|
|
10 |
H |
0.092 |
|
|
|
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 |
-28.000 |
-1.494 |
0.000 |
y |
-1.494 |
-20.596 |
0.000 |
z |
0.000 |
0.000 |
-24.706 |
|
Traceless |
| x | y | z |
x |
-5.349 |
-1.494 |
0.000 |
y |
-1.494 |
5.758 |
0.000 |
z |
0.000 |
0.000 |
-0.408 |
|
Polar |
3z2-r2 | -0.817 |
x2-y2 | -7.405 |
xy | -1.494 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.571 |
-0.352 |
0.000 |
y |
-0.352 |
9.079 |
0.000 |
z |
0.000 |
0.000 |
4.761 |
<r2> (average value of r
2) Å
2
<r2> |
93.475 |
(<r2>)1/2 |
9.668 |