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 |
3394 |
3063 |
0.00 |
|
|
|
2 |
Ag |
3257 |
2940 |
0.00 |
|
|
|
3 |
Ag |
1693 |
1528 |
0.00 |
|
|
|
4 |
Ag |
1637 |
1477 |
0.00 |
|
|
|
5 |
Ag |
1560 |
1408 |
0.00 |
|
|
|
6 |
Ag |
1421 |
1282 |
0.00 |
|
|
|
7 |
Ag |
1156 |
1044 |
0.00 |
|
|
|
8 |
Ag |
733 |
662 |
0.00 |
|
|
|
9 |
Ag |
624 |
564 |
0.00 |
|
|
|
10 |
Ag |
399 |
361 |
0.00 |
|
|
|
11 |
Au |
3331 |
3007 |
1.49 |
|
|
|
12 |
Au |
1646 |
1486 |
28.01 |
|
|
|
13 |
Au |
1272 |
1148 |
0.14 |
|
|
|
14 |
Au |
336 |
303 |
3.24 |
|
|
|
15 |
Au |
221 |
199 |
26.55 |
|
|
|
16 |
Au |
149 |
135 |
2.22 |
|
|
|
17 |
Bg |
3330 |
3006 |
0.00 |
|
|
|
18 |
Bg |
1644 |
1484 |
0.00 |
|
|
|
19 |
Bg |
1248 |
1127 |
0.00 |
|
|
|
20 |
Bg |
630 |
569 |
0.00 |
|
|
|
21 |
Bg |
171 |
155 |
0.00 |
|
|
|
22 |
Bu |
3393 |
3063 |
1.92 |
|
|
|
23 |
Bu |
3257 |
2940 |
7.17 |
|
|
|
24 |
Bu |
1640 |
1480 |
21.59 |
|
|
|
25 |
Bu |
1584 |
1430 |
4.43 |
|
|
|
26 |
Bu |
1312 |
1184 |
12.38 |
|
|
|
27 |
Bu |
1069 |
965 |
90.87 |
|
|
|
28 |
Bu |
825 |
745 |
294.45 |
|
|
|
29 |
Bu |
457 |
413 |
54.07 |
|
|
|
30 |
Bu |
323 |
291 |
29.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21856.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19727.2 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.025 |
-0.523 |
|
|
2 |
N |
-0.025 |
0.317 |
|
|
3 |
O |
-0.449 |
-0.523 |
|
|
4 |
O |
-0.449 |
0.317 |
|
|
5 |
C |
-0.343 |
0.138 |
|
|
6 |
C |
-0.343 |
0.135 |
|
|
7 |
H |
0.266 |
0.138 |
|
|
8 |
H |
0.275 |
-0.205 |
|
|
9 |
H |
0.275 |
0.138 |
|
|
10 |
H |
0.266 |
0.135 |
|
|
11 |
H |
0.275 |
0.138 |
|
|
12 |
H |
0.275 |
-0.205 |
|
|
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 |
-0.001 |
-0.001 |
0.000 |
0.001 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.408 |
12.243 |
0.000 |
y |
12.243 |
-37.351 |
0.000 |
z |
0.000 |
0.000 |
-34.493 |
|
Traceless |
| x | y | z |
x |
0.513 |
12.243 |
0.000 |
y |
12.243 |
-2.401 |
0.000 |
z |
0.000 |
0.000 |
1.887 |
|
Polar |
3z2-r2 | 3.775 |
x2-y2 | 1.943 |
xy | 12.243 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.295 |
-0.874 |
0.000 |
y |
-0.874 |
8.242 |
0.000 |
z |
0.000 |
0.000 |
3.383 |
<r2> (average value of r
2) Å
2
<r2> |
151.395 |
(<r2>)1/2 |
12.304 |