Vibrational Frequencies calculated at HF/6-31+G**
| 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 |
3281 |
2967 |
0.00 |
|
|
|
| 2 |
Ag |
3191 |
2885 |
0.00 |
|
|
|
| 3 |
Ag |
1947 |
1760 |
0.00 |
|
|
|
| 4 |
Ag |
1605 |
1451 |
0.00 |
|
|
|
| 5 |
Ag |
1561 |
1412 |
0.00 |
|
|
|
| 6 |
Ag |
1343 |
1215 |
0.00 |
|
|
|
| 7 |
Ag |
1029 |
930 |
0.00 |
|
|
|
| 8 |
Ag |
642 |
580 |
0.00 |
|
|
|
| 9 |
Au |
3265 |
2952 |
47.06 |
|
|
|
| 10 |
Au |
1604 |
1450 |
16.01 |
|
|
|
| 11 |
Au |
1251 |
1131 |
4.25 |
|
|
|
| 12 |
Au |
318 |
288 |
7.75 |
|
|
|
| 13 |
Au |
160 |
145 |
1.20 |
|
|
|
| 14 |
Bg |
3265 |
2952 |
0.00 |
|
|
|
| 15 |
Bg |
1603 |
1449 |
0.00 |
|
|
|
| 16 |
Bg |
1150 |
1040 |
0.00 |
|
|
|
| 17 |
Bg |
224 |
203 |
0.00 |
|
|
|
| 18 |
Bu |
3281 |
2967 |
46.71 |
|
|
|
| 19 |
Bu |
3189 |
2884 |
75.41 |
|
|
|
| 20 |
Bu |
1609 |
1455 |
26.90 |
|
|
|
| 21 |
Bu |
1558 |
1409 |
3.43 |
|
|
|
| 22 |
Bu |
1250 |
1130 |
3.20 |
|
|
|
| 23 |
Bu |
1141 |
1032 |
10.86 |
|
|
|
| 24 |
Bu |
376 |
340 |
16.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19920.7 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18012.3 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.118 |
|
|
|
| 2 |
N |
-0.118 |
|
|
|
| 3 |
C |
-0.301 |
|
|
|
| 4 |
C |
-0.301 |
|
|
|
| 5 |
H |
0.145 |
|
|
|
| 6 |
H |
0.145 |
|
|
|
| 7 |
H |
0.137 |
|
|
|
| 8 |
H |
0.137 |
|
|
|
| 9 |
H |
0.137 |
|
|
|
| 10 |
H |
0.137 |
|
|
|
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 |
-28.241 |
-1.772 |
0.000 |
| y |
-1.772 |
-20.403 |
0.000 |
| z |
0.000 |
0.000 |
-24.969 |
|
| Traceless |
| | x | y | z |
| x |
-5.555 |
-1.772 |
0.000 |
| y |
-1.772 |
6.202 |
0.000 |
| z |
0.000 |
0.000 |
-0.647 |
|
| Polar |
| 3z2-r2 | -1.295 |
| x2-y2 | -7.838 |
| xy | -1.772 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.079 |
0.193 |
0.000 |
| y |
0.193 |
8.000 |
0.000 |
| z |
0.000 |
0.000 |
4.504 |
<r2> (average value of r
2) Å
2
| <r2> |
92.585 |
| (<r2>)1/2 |
9.622 |