Vibrational Frequencies calculated at B1B95/6-31+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 |
A |
3650 |
3491 |
10.40 |
|
|
|
2 |
A |
3621 |
3464 |
38.57 |
|
|
|
3 |
A |
3611 |
3454 |
11.70 |
|
|
|
4 |
A |
3566 |
3411 |
63.00 |
|
|
|
5 |
A |
3542 |
3388 |
0.24 |
|
|
|
6 |
A |
3512 |
3359 |
1.40 |
|
|
|
7 |
A |
1704 |
1630 |
69.45 |
|
|
|
8 |
A |
1689 |
1615 |
30.85 |
|
|
|
9 |
A |
1574 |
1506 |
94.70 |
|
|
|
10 |
A |
1518 |
1452 |
163.89 |
|
|
|
11 |
A |
1388 |
1328 |
60.50 |
|
|
|
12 |
A |
1320 |
1262 |
0.35 |
|
|
|
13 |
A |
1302 |
1246 |
42.40 |
|
|
|
14 |
A |
1293 |
1237 |
25.06 |
|
|
|
15 |
A |
1211 |
1158 |
114.70 |
|
|
|
16 |
A |
1120 |
1071 |
59.11 |
|
|
|
17 |
A |
908 |
869 |
143.49 |
|
|
|
18 |
A |
804 |
769 |
142.91 |
|
|
|
19 |
A |
771 |
738 |
39.14 |
|
|
|
20 |
A |
647 |
619 |
5.65 |
|
|
|
21 |
A |
628 |
601 |
49.74 |
|
|
|
22 |
A |
610 |
583 |
18.22 |
|
|
|
23 |
A |
512 |
489 |
64.78 |
|
|
|
24 |
A |
480 |
459 |
2.05 |
|
|
|
25 |
A |
330 |
316 |
64.44 |
|
|
|
26 |
A |
282 |
269 |
12.06 |
|
|
|
27 |
A |
239 |
228 |
7.43 |
|
|
|
28 |
A |
188 |
180 |
32.01 |
|
|
|
29 |
A |
125 |
120 |
23.68 |
|
|
|
30 |
A |
75 |
72 |
14.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21107.9 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 20191.8 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.172 |
|
|
|
2 |
S |
-0.150 |
|
|
|
3 |
N |
0.012 |
|
|
|
4 |
N |
-0.769 |
|
|
|
5 |
N |
-0.090 |
|
|
|
6 |
N |
-0.741 |
|
|
|
7 |
H |
0.315 |
|
|
|
8 |
H |
0.317 |
|
|
|
9 |
H |
0.303 |
|
|
|
10 |
H |
0.304 |
|
|
|
11 |
H |
0.345 |
|
|
|
12 |
H |
0.324 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.407 |
3.860 |
0.202 |
6.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.974 |
-7.649 |
0.718 |
y |
-7.649 |
-39.645 |
-0.356 |
z |
0.718 |
-0.356 |
-42.895 |
|
Traceless |
| x | y | z |
x |
3.296 |
-7.649 |
0.718 |
y |
-7.649 |
0.789 |
-0.356 |
z |
0.718 |
-0.356 |
-4.086 |
|
Polar |
3z2-r2 | -8.171 |
x2-y2 | 1.671 |
xy | -7.649 |
xz | 0.718 |
yz | -0.356 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.585 |
1.040 |
-0.022 |
y |
1.040 |
11.760 |
-0.026 |
z |
-0.022 |
-0.026 |
6.896 |
<r2> (average value of r
2) Å
2
<r2> |
218.849 |
(<r2>)1/2 |
14.794 |