Vibrational Frequencies calculated at B1B95/TZVP
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 |
3739 |
3577 |
42.71 |
|
|
|
2 |
A |
3603 |
3448 |
53.87 |
|
|
|
3 |
A |
3192 |
3054 |
2.67 |
|
|
|
4 |
A |
3131 |
2996 |
13.27 |
|
|
|
5 |
A |
3063 |
2931 |
16.79 |
|
|
|
6 |
A |
1648 |
1577 |
190.46 |
|
|
|
7 |
A |
1497 |
1433 |
18.32 |
|
|
|
8 |
A |
1477 |
1413 |
19.45 |
|
|
|
9 |
A |
1410 |
1349 |
130.87 |
|
|
|
10 |
A |
1401 |
1340 |
121.82 |
|
|
|
11 |
A |
1343 |
1285 |
50.63 |
|
|
|
12 |
A |
1042 |
997 |
1.63 |
|
|
|
13 |
A |
1017 |
973 |
8.83 |
|
|
|
14 |
A |
995 |
952 |
27.50 |
|
|
|
15 |
A |
755 |
722 |
7.58 |
|
|
|
16 |
A |
636 |
609 |
12.01 |
|
|
|
17 |
A |
505 |
483 |
8.09 |
|
|
|
18 |
A |
431 |
413 |
0.99 |
|
|
|
19 |
A |
385 |
369 |
175.16 |
|
|
|
20 |
A |
373 |
357 |
3.56 |
|
|
|
21 |
A |
72 |
69 |
0.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15856.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 15173.1 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.006 |
|
|
|
2 |
S |
-0.240 |
|
|
|
3 |
C |
-0.358 |
|
|
|
4 |
N |
-0.332 |
|
|
|
5 |
H |
0.160 |
|
|
|
6 |
H |
0.109 |
|
|
|
7 |
H |
0.163 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
H |
0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.384 |
1.392 |
0.100 |
4.600 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.364 |
1.068 |
0.084 |
y |
1.068 |
-27.894 |
0.032 |
z |
0.084 |
0.032 |
-33.598 |
|
Traceless |
| x | y | z |
x |
-0.618 |
1.068 |
0.084 |
y |
1.068 |
4.587 |
0.032 |
z |
0.084 |
0.032 |
-3.969 |
|
Polar |
3z2-r2 | -7.938 |
x2-y2 | -3.471 |
xy | 1.068 |
xz | 0.084 |
yz | 0.032 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.294 |
0.754 |
-0.006 |
y |
0.754 |
7.201 |
-0.019 |
z |
-0.006 |
-0.019 |
4.824 |
<r2> (average value of r
2) Å
2
<r2> |
107.663 |
(<r2>)1/2 |
10.376 |