Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2p)
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 |
3696 |
38.21 |
|
|
|
2 |
A |
3568 |
3568 |
43.59 |
|
|
|
3 |
A |
3159 |
3159 |
1.76 |
|
|
|
4 |
A |
3068 |
3068 |
9.27 |
|
|
|
5 |
A |
3018 |
3018 |
18.32 |
|
|
|
6 |
A |
1640 |
1640 |
154.71 |
|
|
|
7 |
A |
1491 |
1491 |
8.76 |
|
|
|
8 |
A |
1483 |
1483 |
9.65 |
|
|
|
9 |
A |
1404 |
1404 |
37.24 |
|
|
|
10 |
A |
1378 |
1378 |
249.27 |
|
|
|
11 |
A |
1322 |
1322 |
40.06 |
|
|
|
12 |
A |
1036 |
1036 |
0.71 |
|
|
|
13 |
A |
1020 |
1020 |
22.96 |
|
|
|
14 |
A |
989 |
989 |
17.33 |
|
|
|
15 |
A |
734 |
734 |
7.32 |
|
|
|
16 |
A |
614 |
614 |
5.55 |
|
|
|
17 |
A |
518 |
518 |
4.14 |
|
|
|
18 |
A |
429 |
429 |
1.12 |
|
|
|
19 |
A |
379 |
379 |
1.92 |
|
|
|
20 |
A |
353 |
353 |
158.49 |
|
|
|
21 |
A |
50 |
50 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15673.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15673.5 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.402 |
|
|
|
2 |
S |
-0.437 |
|
|
|
3 |
C |
-0.188 |
|
|
|
4 |
N |
-0.680 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.279 |
1.351 |
0.014 |
4.488 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.800 |
1.044 |
0.004 |
y |
1.044 |
-28.754 |
-0.006 |
z |
0.004 |
-0.006 |
-34.137 |
|
Traceless |
| x | y | z |
x |
-0.355 |
1.044 |
0.004 |
y |
1.044 |
4.214 |
-0.006 |
z |
0.004 |
-0.006 |
-3.860 |
|
Polar |
3z2-r2 | -7.719 |
x2-y2 | -3.046 |
xy | 1.044 |
xz | 0.004 |
yz | -0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.292 |
0.574 |
0.011 |
y |
0.574 |
8.802 |
-0.014 |
z |
0.011 |
-0.014 |
6.296 |
<r2> (average value of r
2) Å
2
<r2> |
108.644 |
(<r2>)1/2 |
10.423 |