Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3786 |
3626 |
84.30 |
|
|
|
2 |
A |
3624 |
3471 |
25.00 |
|
|
|
3 |
A |
3613 |
3460 |
71.76 |
|
|
|
4 |
A |
3589 |
3437 |
6.24 |
|
|
|
5 |
A |
3503 |
3354 |
2.02 |
|
|
|
6 |
A |
1693 |
1622 |
46.44 |
|
|
|
7 |
A |
1610 |
1542 |
256.66 |
|
|
|
8 |
A |
1533 |
1468 |
191.71 |
|
|
|
9 |
A |
1465 |
1403 |
18.32 |
|
|
|
10 |
A |
1316 |
1260 |
0.43 |
|
|
|
11 |
A |
1297 |
1243 |
172.89 |
|
|
|
12 |
A |
1197 |
1146 |
23.72 |
|
|
|
13 |
A |
1034 |
990 |
31.43 |
|
|
|
14 |
A |
913 |
874 |
90.13 |
|
|
|
15 |
A |
836 |
800 |
46.06 |
|
|
|
16 |
A |
681 |
653 |
0.11 |
|
|
|
17 |
A |
618 |
592 |
0.70 |
|
|
|
18 |
A |
521 |
499 |
0.56 |
|
|
|
19 |
A |
505 |
483 |
25.05 |
|
|
|
20 |
A |
385 |
368 |
26.01 |
|
|
|
21 |
A |
381 |
364 |
183.46 |
|
|
|
22 |
A |
298 |
286 |
13.40 |
|
|
|
23 |
A |
180 |
173 |
48.73 |
|
|
|
24 |
A |
55 |
53 |
13.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17315.3 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16582.8 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.280 |
|
|
|
2 |
N |
-0.325 |
|
|
|
3 |
S |
-0.527 |
|
|
|
4 |
C |
0.474 |
|
|
|
5 |
H |
0.279 |
|
|
|
6 |
H |
0.293 |
|
|
|
7 |
N |
-0.543 |
|
|
|
8 |
H |
0.271 |
|
|
|
9 |
H |
0.271 |
|
|
|
10 |
N |
-0.474 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.900 |
0.534 |
0.035 |
5.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.997 |
4.968 |
-0.062 |
y |
4.968 |
-30.352 |
-0.074 |
z |
-0.062 |
-0.074 |
-37.848 |
|
Traceless |
| x | y | z |
x |
-1.897 |
4.968 |
-0.062 |
y |
4.968 |
6.570 |
-0.074 |
z |
-0.062 |
-0.074 |
-4.673 |
|
Polar |
3z2-r2 | -9.347 |
x2-y2 | -5.644 |
xy | 4.968 |
xz | -0.062 |
yz | -0.074 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.232 |
-0.497 |
0.006 |
y |
-0.497 |
7.533 |
-0.001 |
z |
0.006 |
-0.001 |
4.731 |
<r2> (average value of r
2) Å
2
<r2> |
159.431 |
(<r2>)1/2 |
12.627 |