Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3136 |
2999 |
0.00 |
|
|
|
2 |
Ag |
3037 |
2905 |
0.00 |
|
|
|
3 |
Ag |
1726 |
1651 |
0.00 |
|
|
|
4 |
Ag |
1476 |
1412 |
0.00 |
|
|
|
5 |
Ag |
1420 |
1358 |
0.00 |
|
|
|
6 |
Ag |
1234 |
1180 |
0.00 |
|
|
|
7 |
Ag |
951 |
910 |
0.00 |
|
|
|
8 |
Ag |
609 |
583 |
0.00 |
|
|
|
9 |
Au |
3125 |
2989 |
29.85 |
|
|
|
10 |
Au |
1474 |
1410 |
19.23 |
|
|
|
11 |
Au |
1142 |
1093 |
1.10 |
|
|
|
12 |
Au |
292 |
279 |
6.90 |
|
|
|
13 |
Au |
124 |
119 |
2.20 |
|
|
|
14 |
Bg |
3125 |
2989 |
0.00 |
|
|
|
15 |
Bg |
1473 |
1409 |
0.00 |
|
|
|
16 |
Bg |
1048 |
1002 |
0.00 |
|
|
|
17 |
Bg |
207 |
198 |
0.00 |
|
|
|
18 |
Bu |
3135 |
2999 |
34.79 |
|
|
|
19 |
Bu |
3036 |
2904 |
50.80 |
|
|
|
20 |
Bu |
1482 |
1418 |
34.39 |
|
|
|
21 |
Bu |
1422 |
1360 |
3.91 |
|
|
|
22 |
Bu |
1149 |
1099 |
1.15 |
|
|
|
23 |
Bu |
1057 |
1011 |
10.00 |
|
|
|
24 |
Bu |
360 |
344 |
15.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18619.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 17809.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.160 |
|
|
|
2 |
N |
-0.160 |
|
|
|
3 |
C |
-0.211 |
|
|
|
4 |
C |
-0.211 |
|
|
|
5 |
H |
0.111 |
|
|
|
6 |
H |
0.111 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.130 |
|
|
|
9 |
H |
0.130 |
|
|
|
10 |
H |
0.130 |
|
|
|
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 |
-27.698 |
-1.529 |
0.000 |
y |
-1.529 |
-20.175 |
0.000 |
z |
0.000 |
0.000 |
-24.388 |
|
Traceless |
| x | y | z |
x |
-5.417 |
-1.529 |
0.000 |
y |
-1.529 |
5.868 |
0.000 |
z |
0.000 |
0.000 |
-0.452 |
|
Polar |
3z2-r2 | -0.903 |
x2-y2 | -7.523 |
xy | -1.529 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.045 |
-0.207 |
0.000 |
y |
-0.207 |
8.392 |
0.000 |
z |
0.000 |
0.000 |
4.330 |
<r2> (average value of r
2) Å
2
<r2> |
92.737 |
(<r2>)1/2 |
9.630 |