Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVTZ
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 |
3696 |
3576 |
24.74 |
|
|
|
2 |
A |
3570 |
3454 |
13.10 |
|
|
|
3 |
A |
1652 |
1598 |
74.02 |
|
|
|
4 |
A |
1402 |
1357 |
298.44 |
|
|
|
5 |
A |
1062 |
1027 |
73.46 |
|
|
|
6 |
A |
764 |
739 |
13.95 |
|
|
|
7 |
A |
471 |
456 |
8.63 |
|
|
|
8 |
A |
458 |
443 |
3.86 |
|
|
|
9 |
A |
290 |
280 |
100.06 |
|
|
|
10 |
B |
3695 |
3575 |
65.27 |
|
|
|
11 |
B |
3561 |
3445 |
46.03 |
|
|
|
12 |
B |
1626 |
1573 |
212.69 |
|
|
|
13 |
B |
1424 |
1378 |
100.26 |
|
|
|
14 |
B |
1061 |
1026 |
19.90 |
|
|
|
15 |
B |
638 |
618 |
0.34 |
|
|
|
16 |
B |
583 |
564 |
49.51 |
|
|
|
17 |
B |
398 |
385 |
2.51 |
|
|
|
18 |
B |
353 |
342 |
325.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13352.1 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12918.1 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.311 |
|
|
|
2 |
S |
-0.344 |
|
|
|
3 |
N |
-0.130 |
|
|
|
4 |
N |
-0.130 |
|
|
|
5 |
H |
0.081 |
|
|
|
6 |
H |
0.065 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.065 |
|
|
|
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 |
-5.047 |
5.047 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.915 |
1.974 |
0.000 |
y |
1.974 |
-26.390 |
0.000 |
z |
0.000 |
0.000 |
-29.413 |
|
Traceless |
| x | y | z |
x |
-7.013 |
1.974 |
0.000 |
y |
1.974 |
5.773 |
0.000 |
z |
0.000 |
0.000 |
1.240 |
|
Polar |
3z2-r2 | 2.479 |
x2-y2 | -8.524 |
xy | 1.974 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.133 |
0.103 |
0.000 |
y |
0.103 |
8.931 |
0.000 |
z |
0.000 |
0.000 |
11.086 |
<r2> (average value of r
2) Å
2
<r2> |
102.035 |
(<r2>)1/2 |
10.101 |