Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3666 |
3520 |
40.01 |
|
|
|
2 |
A |
3533 |
3393 |
58.41 |
|
|
|
3 |
A |
3213 |
3085 |
0.53 |
|
|
|
4 |
A |
3124 |
3000 |
7.76 |
|
|
|
5 |
A |
3061 |
2940 |
9.36 |
|
|
|
6 |
A |
1688 |
1621 |
144.51 |
|
|
|
7 |
A |
1550 |
1489 |
14.35 |
|
|
|
8 |
A |
1540 |
1479 |
15.09 |
|
|
|
9 |
A |
1444 |
1387 |
44.57 |
|
|
|
10 |
A |
1427 |
1370 |
233.59 |
|
|
|
11 |
A |
1352 |
1298 |
45.87 |
|
|
|
12 |
A |
1078 |
1035 |
5.32 |
|
|
|
13 |
A |
1055 |
1013 |
11.81 |
|
|
|
14 |
A |
1005 |
965 |
17.38 |
|
|
|
15 |
A |
739 |
710 |
6.08 |
|
|
|
16 |
A |
698 |
670 |
154.25 |
|
|
|
17 |
A |
547 |
525 |
112.61 |
|
|
|
18 |
A |
516 |
496 |
40.21 |
|
|
|
19 |
A |
431 |
414 |
1.26 |
|
|
|
20 |
A |
385 |
369 |
1.83 |
|
|
|
21 |
A |
47 |
45 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16047.4 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15412.0 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.117 |
|
|
|
2 |
S |
-0.138 |
|
|
|
3 |
C |
-0.692 |
|
|
|
4 |
N |
-0.751 |
|
|
|
5 |
H |
0.273 |
|
|
|
6 |
H |
0.242 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.344 |
|
|
|
9 |
H |
0.363 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.633 |
1.580 |
-0.000 |
4.895 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.729 |
1.252 |
-0.000 |
y |
1.252 |
-27.315 |
-0.001 |
z |
-0.000 |
-0.001 |
-33.566 |
|
Traceless |
| x | y | z |
x |
-0.288 |
1.252 |
-0.000 |
y |
1.252 |
4.832 |
-0.001 |
z |
-0.000 |
-0.001 |
-4.544 |
|
Polar |
3z2-r2 | -9.087 |
x2-y2 | -3.414 |
xy | 1.252 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.101 |
0.717 |
0.000 |
y |
0.717 |
5.722 |
0.000 |
z |
0.000 |
0.000 |
3.355 |
<r2> (average value of r
2) Å
2
<r2> |
108.463 |
(<r2>)1/2 |
10.415 |