Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
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 |
3727 |
3727 |
42.66 |
|
|
|
2 |
A |
3591 |
3591 |
53.83 |
|
|
|
3 |
A |
3192 |
3192 |
1.94 |
|
|
|
4 |
A |
3109 |
3109 |
9.62 |
|
|
|
5 |
A |
3051 |
3051 |
17.68 |
|
|
|
6 |
A |
1644 |
1644 |
157.08 |
|
|
|
7 |
A |
1501 |
1501 |
9.34 |
|
|
|
8 |
A |
1493 |
1493 |
10.39 |
|
|
|
9 |
A |
1413 |
1413 |
39.77 |
|
|
|
10 |
A |
1389 |
1389 |
234.14 |
|
|
|
11 |
A |
1334 |
1334 |
29.26 |
|
|
|
12 |
A |
1044 |
1044 |
1.07 |
|
|
|
13 |
A |
1025 |
1025 |
24.95 |
|
|
|
14 |
A |
998 |
998 |
10.76 |
|
|
|
15 |
A |
739 |
739 |
5.56 |
|
|
|
16 |
A |
620 |
620 |
5.77 |
|
|
|
17 |
A |
515 |
515 |
5.30 |
|
|
|
18 |
A |
427 |
427 |
0.93 |
|
|
|
19 |
A |
379 |
379 |
2.24 |
|
|
|
20 |
A |
296 |
296 |
160.30 |
|
|
|
21 |
A |
40 |
40 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15763.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15763.7 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 B2PLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.131 |
|
|
|
2 |
S |
-0.292 |
|
|
|
3 |
C |
-0.243 |
|
|
|
4 |
N |
-0.255 |
|
|
|
5 |
H |
0.112 |
|
|
|
6 |
H |
0.087 |
|
|
|
7 |
H |
0.106 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.177 |
1.385 |
0.034 |
4.400 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.554 |
1.125 |
0.024 |
y |
1.125 |
-28.540 |
0.016 |
z |
0.024 |
0.016 |
-33.821 |
|
Traceless |
| x | y | z |
x |
-0.373 |
1.125 |
0.024 |
y |
1.125 |
4.147 |
0.016 |
z |
0.024 |
0.016 |
-3.774 |
|
Polar |
3z2-r2 | -7.548 |
x2-y2 | -3.013 |
xy | 1.125 |
xz | 0.024 |
yz | 0.016 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.616 |
0.649 |
-0.008 |
y |
0.649 |
7.732 |
-0.005 |
z |
-0.008 |
-0.005 |
5.324 |
<r2> (average value of r
2) Å
2
<r2> |
108.273 |
(<r2>)1/2 |
10.405 |