Vibrational Frequencies calculated at HF/cc-pVDZ
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 |
3285 |
2983 |
0.00 |
|
|
|
2 |
Ag |
3185 |
2892 |
0.00 |
|
|
|
3 |
Ag |
1956 |
1776 |
0.00 |
|
|
|
4 |
Ag |
1576 |
1431 |
0.00 |
|
|
|
5 |
Ag |
1534 |
1393 |
0.00 |
|
|
|
6 |
Ag |
1338 |
1215 |
0.00 |
|
|
|
7 |
Ag |
1023 |
929 |
0.00 |
|
|
|
8 |
Ag |
642 |
583 |
0.00 |
|
|
|
9 |
Au |
3265 |
2965 |
52.89 |
|
|
|
10 |
Au |
1577 |
1432 |
12.97 |
|
|
|
11 |
Au |
1236 |
1122 |
3.25 |
|
|
|
12 |
Au |
315 |
286 |
6.79 |
|
|
|
13 |
Au |
165 |
150 |
1.46 |
|
|
|
14 |
Bg |
3265 |
2965 |
0.00 |
|
|
|
15 |
Bg |
1577 |
1432 |
0.00 |
|
|
|
16 |
Bg |
1133 |
1028 |
0.00 |
|
|
|
17 |
Bg |
231 |
210 |
0.00 |
|
|
|
18 |
Bu |
3285 |
2983 |
45.12 |
|
|
|
19 |
Bu |
3183 |
2890 |
72.65 |
|
|
|
20 |
Bu |
1580 |
1435 |
25.42 |
|
|
|
21 |
Bu |
1529 |
1389 |
5.78 |
|
|
|
22 |
Bu |
1233 |
1120 |
3.21 |
|
|
|
23 |
Bu |
1141 |
1036 |
10.17 |
|
|
|
24 |
Bu |
377 |
342 |
15.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19815.1 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 17992.1 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 HF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.218 |
|
|
|
2 |
N |
-0.218 |
|
|
|
3 |
C |
0.106 |
|
|
|
4 |
C |
0.106 |
|
|
|
5 |
H |
0.029 |
|
|
|
6 |
H |
0.029 |
|
|
|
7 |
H |
0.041 |
|
|
|
8 |
H |
0.041 |
|
|
|
9 |
H |
0.041 |
|
|
|
10 |
H |
0.041 |
|
|
|
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 |
-27.544 |
-1.503 |
0.000 |
y |
-1.503 |
-20.491 |
0.000 |
z |
0.000 |
0.000 |
-24.513 |
|
Traceless |
| x | y | z |
x |
-5.042 |
-1.503 |
0.000 |
y |
-1.503 |
5.538 |
0.000 |
z |
0.000 |
0.000 |
-0.496 |
|
Polar |
3z2-r2 | -0.991 |
x2-y2 | -7.053 |
xy | -1.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.497 |
-0.014 |
0.000 |
y |
-0.014 |
7.782 |
0.000 |
z |
0.000 |
0.000 |
4.000 |
<r2> (average value of r
2) Å
2
<r2> |
92.252 |
(<r2>)1/2 |
9.605 |