Vibrational Frequencies calculated at HF/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3985 |
3598 |
97.87 |
|
|
|
2 |
A |
3902 |
3523 |
19.75 |
|
|
|
3 |
A |
3877 |
3501 |
56.67 |
|
|
|
4 |
A |
3834 |
3462 |
110.22 |
|
|
|
5 |
A |
3771 |
3405 |
6.99 |
|
|
|
6 |
A |
1872 |
1691 |
52.76 |
|
|
|
7 |
A |
1817 |
1641 |
226.64 |
|
|
|
8 |
A |
1712 |
1546 |
147.08 |
|
|
|
9 |
A |
1627 |
1469 |
151.97 |
|
|
|
10 |
A |
1443 |
1303 |
225.05 |
|
|
|
11 |
A |
1411 |
1274 |
0.89 |
|
|
|
12 |
A |
1301 |
1175 |
19.28 |
|
|
|
13 |
A |
1111 |
1003 |
30.14 |
|
|
|
14 |
A |
911 |
822 |
96.43 |
|
|
|
15 |
A |
863 |
779 |
450.69 |
|
|
|
16 |
A |
803 |
725 |
227.12 |
|
|
|
17 |
A |
757 |
684 |
148.64 |
|
|
|
18 |
A |
712 |
643 |
11.42 |
|
|
|
19 |
A |
652 |
588 |
52.61 |
|
|
|
20 |
A |
517 |
467 |
4.69 |
|
|
|
21 |
A |
425 |
384 |
45.18 |
|
|
|
22 |
A |
418 |
378 |
2.10 |
|
|
|
23 |
A |
319 |
288 |
10.90 |
|
|
|
24 |
A |
189 |
170 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19114.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 17258.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.410 |
0.186 |
|
|
2 |
N |
-0.657 |
0.096 |
|
|
3 |
S |
-0.194 |
-0.565 |
|
|
4 |
C |
0.397 |
0.196 |
|
|
5 |
H |
0.413 |
0.243 |
|
|
6 |
H |
0.410 |
0.300 |
|
|
7 |
N |
-0.891 |
-0.410 |
|
|
8 |
H |
0.363 |
0.370 |
|
|
9 |
H |
0.363 |
0.370 |
|
|
10 |
N |
-0.613 |
-0.785 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-7.090 |
0.792 |
0.002 |
7.134 |
CHELPG |
-7.155 |
0.834 |
-0.000 |
7.204 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.177 |
5.139 |
-0.005 |
y |
5.139 |
-31.122 |
-0.012 |
z |
-0.005 |
-0.012 |
-39.371 |
|
Traceless |
| x | y | z |
x |
-2.931 |
5.139 |
-0.005 |
y |
5.139 |
7.652 |
-0.012 |
z |
-0.005 |
-0.012 |
-4.721 |
|
Polar |
3z2-r2 | -9.442 |
x2-y2 | -7.055 |
xy | 5.139 |
xz | -0.005 |
yz | -0.012 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.394 |
-0.747 |
0.000 |
y |
-0.747 |
5.737 |
0.000 |
z |
0.000 |
0.000 |
3.211 |
<r2> (average value of r
2) Å
2
<r2> |
164.100 |
(<r2>)1/2 |
12.810 |