Vibrational Frequencies calculated at HF/3-21G*
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 |
3677 |
3318 |
0.00 |
|
|
|
2 |
Ag |
3201 |
2889 |
0.00 |
|
|
|
3 |
Ag |
1844 |
1664 |
0.00 |
|
|
|
4 |
Ag |
1649 |
1488 |
0.00 |
|
|
|
5 |
Ag |
1518 |
1370 |
0.00 |
|
|
|
6 |
Ag |
1152 |
1040 |
0.00 |
|
|
|
7 |
Ag |
1068 |
964 |
0.00 |
|
|
|
8 |
Ag |
709 |
640 |
0.00 |
|
|
|
9 |
Ag |
488 |
441 |
0.00 |
|
|
|
10 |
Au |
3776 |
3408 |
1.76 |
|
|
|
11 |
Au |
3257 |
2940 |
79.16 |
|
|
|
12 |
Au |
1504 |
1357 |
1.05 |
|
|
|
13 |
Au |
1151 |
1039 |
0.07 |
|
|
|
14 |
Au |
811 |
732 |
1.02 |
|
|
|
15 |
Au |
278 |
251 |
132.40 |
|
|
|
16 |
Au |
155 |
140 |
0.83 |
|
|
|
17 |
Bg |
3776 |
3408 |
0.00 |
|
|
|
18 |
Bg |
3226 |
2912 |
0.00 |
|
|
|
19 |
Bg |
1488 |
1343 |
0.00 |
|
|
|
20 |
Bg |
1408 |
1270 |
0.00 |
|
|
|
21 |
Bg |
1003 |
905 |
0.00 |
|
|
|
22 |
Bg |
299 |
270 |
0.00 |
|
|
|
23 |
Bu |
3676 |
3318 |
0.57 |
|
|
|
24 |
Bu |
3207 |
2895 |
89.40 |
|
|
|
25 |
Bu |
1845 |
1665 |
52.27 |
|
|
|
26 |
Bu |
1664 |
1502 |
1.72 |
|
|
|
27 |
Bu |
1456 |
1314 |
6.98 |
|
|
|
28 |
Bu |
1118 |
1009 |
20.15 |
|
|
|
29 |
Bu |
727 |
656 |
671.86 |
|
|
|
30 |
Bu |
290 |
262 |
19.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25709.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23205.3 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.211 |
|
|
|
2 |
C |
-0.211 |
|
|
|
3 |
N |
-0.793 |
|
|
|
4 |
N |
-0.793 |
|
|
|
5 |
H |
0.296 |
|
|
|
6 |
H |
0.296 |
|
|
|
7 |
H |
0.296 |
|
|
|
8 |
H |
0.296 |
|
|
|
9 |
H |
0.206 |
|
|
|
10 |
H |
0.206 |
|
|
|
11 |
H |
0.206 |
|
|
|
12 |
H |
0.206 |
|
|
|
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 |
-23.701 |
-5.523 |
0.000 |
y |
-5.523 |
-35.214 |
0.000 |
z |
0.000 |
0.000 |
-22.947 |
|
Traceless |
| x | y | z |
x |
5.379 |
-5.523 |
0.000 |
y |
-5.523 |
-11.889 |
0.000 |
z |
0.000 |
0.000 |
6.510 |
|
Polar |
3z2-r2 | 13.020 |
x2-y2 | 11.513 |
xy | -5.523 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.358 |
-0.817 |
0.000 |
y |
-0.817 |
4.560 |
0.000 |
z |
0.000 |
0.000 |
4.759 |
<r2> (average value of r
2) Å
2
<r2> |
107.473 |
(<r2>)1/2 |
10.367 |