Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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 |
3728 |
3572 |
56.99 |
|
|
|
2 |
A |
3639 |
3488 |
59.35 |
|
|
|
3 |
A |
3586 |
3436 |
23.94 |
|
|
|
4 |
A |
3568 |
3420 |
3.05 |
|
|
|
5 |
A |
3474 |
3329 |
1.73 |
|
|
|
6 |
A |
1672 |
1602 |
13.04 |
|
|
|
7 |
A |
1612 |
1545 |
197.99 |
|
|
|
8 |
A |
1532 |
1469 |
265.89 |
|
|
|
9 |
A |
1466 |
1405 |
21.72 |
|
|
|
10 |
A |
1318 |
1263 |
0.94 |
|
|
|
11 |
A |
1305 |
1250 |
118.49 |
|
|
|
12 |
A |
1225 |
1174 |
4.12 |
|
|
|
13 |
A |
1057 |
1013 |
35.34 |
|
|
|
14 |
A |
892 |
855 |
103.78 |
|
|
|
15 |
A |
804 |
770 |
51.65 |
|
|
|
16 |
A |
665 |
637 |
12.10 |
|
|
|
17 |
A |
599 |
574 |
140.26 |
|
|
|
18 |
A |
527 |
505 |
16.11 |
|
|
|
19 |
A |
514 |
493 |
20.84 |
|
|
|
20 |
A |
401 |
385 |
80.44 |
|
|
|
21 |
A |
389 |
373 |
18.53 |
|
|
|
22 |
A |
324 |
310 |
93.30 |
|
|
|
23 |
A |
279 |
267 |
35.85 |
|
|
|
24 |
A |
115 |
110 |
5.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17345.6 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 16622.3 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.134 |
|
|
|
2 |
N |
-0.136 |
|
|
|
3 |
S |
-0.333 |
|
|
|
4 |
C |
0.111 |
|
|
|
5 |
H |
0.084 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
N |
-0.109 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.115 |
|
|
|
10 |
N |
-0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.667 |
2.587 |
-0.593 |
5.370 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.515 |
-2.167 |
0.758 |
y |
-2.167 |
-31.880 |
-1.211 |
z |
0.758 |
-1.211 |
-37.780 |
|
Traceless |
| x | y | z |
x |
-4.685 |
-2.167 |
0.758 |
y |
-2.167 |
6.767 |
-1.211 |
z |
0.758 |
-1.211 |
-2.082 |
|
Polar |
3z2-r2 | -4.164 |
x2-y2 | -7.635 |
xy | -2.167 |
xz | 0.758 |
yz | -1.211 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
160.024 |
(<r2>)1/2 |
12.650 |