Vibrational Frequencies calculated at HF/STO-3G
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 |
3898 |
3183 |
0.00 |
|
|
|
2 |
Ag |
3592 |
2933 |
0.00 |
|
|
|
3 |
Ag |
2026 |
1654 |
0.00 |
|
|
|
4 |
Ag |
1804 |
1473 |
0.00 |
|
|
|
5 |
Ag |
1701 |
1389 |
0.00 |
|
|
|
6 |
Ag |
1331 |
1087 |
0.00 |
|
|
|
7 |
Ag |
1250 |
1020 |
0.00 |
|
|
|
8 |
Ag |
1055 |
862 |
0.00 |
|
|
|
9 |
Ag |
504 |
412 |
0.00 |
|
|
|
10 |
Au |
4083 |
3334 |
8.78 |
|
|
|
11 |
Au |
3717 |
3035 |
3.94 |
|
|
|
12 |
Au |
1643 |
1341 |
2.46 |
|
|
|
13 |
Au |
1266 |
1033 |
2.82 |
|
|
|
14 |
Au |
875 |
714 |
0.48 |
|
|
|
15 |
Au |
296 |
242 |
119.32 |
|
|
|
16 |
Au |
121 |
98 |
0.37 |
|
|
|
17 |
Bg |
4083 |
3334 |
0.00 |
|
|
|
18 |
Bg |
3705 |
3025 |
0.00 |
|
|
|
19 |
Bg |
1624 |
1326 |
0.00 |
|
|
|
20 |
Bg |
1536 |
1254 |
0.00 |
|
|
|
21 |
Bg |
1085 |
886 |
0.00 |
|
|
|
22 |
Bg |
325 |
265 |
0.00 |
|
|
|
23 |
Bu |
3897 |
3182 |
8.51 |
|
|
|
24 |
Bu |
3595 |
2936 |
9.64 |
|
|
|
25 |
Bu |
2025 |
1653 |
11.73 |
|
|
|
26 |
Bu |
1820 |
1486 |
0.30 |
|
|
|
27 |
Bu |
1566 |
1279 |
47.19 |
|
|
|
28 |
Bu |
1295 |
1058 |
7.13 |
|
|
|
29 |
Bu |
1128 |
921 |
207.22 |
|
|
|
30 |
Bu |
310 |
253 |
17.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28578.5 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 23334.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.032 |
|
|
|
2 |
C |
-0.032 |
|
|
|
3 |
N |
-0.377 |
|
|
|
4 |
N |
-0.377 |
|
|
|
5 |
H |
0.146 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.146 |
|
|
|
9 |
H |
0.059 |
|
|
|
10 |
H |
0.059 |
|
|
|
11 |
H |
0.059 |
|
|
|
12 |
H |
0.059 |
|
|
|
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 |
-21.896 |
-3.812 |
0.000 |
y |
-3.812 |
-35.304 |
0.000 |
z |
0.000 |
0.000 |
-22.596 |
|
Traceless |
| x | y | z |
x |
7.053 |
-3.812 |
0.000 |
y |
-3.812 |
-13.058 |
0.000 |
z |
0.000 |
0.000 |
6.004 |
|
Polar |
3z2-r2 | 12.009 |
x2-y2 | 13.407 |
xy | -3.812 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.813 |
-0.672 |
0.000 |
y |
-0.672 |
2.545 |
0.000 |
z |
0.000 |
0.000 |
3.032 |
<r2> (average value of r
2) Å
2
<r2> |
106.957 |
(<r2>)1/2 |
10.342 |