Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3171 |
3033 |
6.60 |
|
|
|
2 |
A |
3157 |
3020 |
0.15 |
|
|
|
3 |
A |
3063 |
2930 |
3.72 |
|
|
|
4 |
A |
1477 |
1413 |
10.65 |
|
|
|
5 |
A |
1460 |
1397 |
11.54 |
|
|
|
6 |
A |
1364 |
1305 |
0.28 |
|
|
|
7 |
A |
993 |
950 |
0.35 |
|
|
|
8 |
A |
985 |
942 |
7.56 |
|
|
|
9 |
A |
713 |
682 |
0.11 |
|
|
|
10 |
A |
486 |
465 |
0.24 |
|
|
|
11 |
A |
270 |
258 |
0.25 |
|
|
|
12 |
A |
182 |
174 |
3.05 |
|
|
|
13 |
A |
133 |
127 |
0.61 |
|
|
|
14 |
A |
54 |
51 |
2.57 |
|
|
|
15 |
B |
3171 |
3033 |
4.15 |
|
|
|
16 |
B |
3157 |
3020 |
6.56 |
|
|
|
17 |
B |
3063 |
2930 |
31.45 |
|
|
|
18 |
B |
1476 |
1412 |
16.59 |
|
|
|
19 |
B |
1460 |
1396 |
11.12 |
|
|
|
20 |
B |
1366 |
1307 |
4.20 |
|
|
|
21 |
B |
988 |
945 |
12.55 |
|
|
|
22 |
B |
985 |
942 |
9.50 |
|
|
|
23 |
B |
712 |
681 |
2.07 |
|
|
|
24 |
B |
476 |
456 |
16.90 |
|
|
|
25 |
B |
280 |
268 |
1.37 |
|
|
|
26 |
B |
151 |
144 |
1.06 |
|
|
|
27 |
B |
92 |
88 |
3.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17442.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 16684.0 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.052 |
|
|
|
2 |
S |
0.016 |
|
|
|
3 |
S |
0.016 |
|
|
|
4 |
C |
-0.497 |
|
|
|
5 |
C |
-0.497 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.174 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.174 |
|
|
|
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 |
-1.451 |
1.451 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.074 |
6.490 |
0.000 |
y |
6.490 |
-52.451 |
0.000 |
z |
0.000 |
0.000 |
-54.306 |
|
Traceless |
| x | y | z |
x |
4.305 |
6.490 |
0.000 |
y |
6.490 |
-0.761 |
0.000 |
z |
0.000 |
0.000 |
-3.544 |
|
Polar |
3z2-r2 | -7.087 |
x2-y2 | 3.377 |
xy | 6.490 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.884 |
1.982 |
0.000 |
y |
1.982 |
14.492 |
0.000 |
z |
0.000 |
0.000 |
9.672 |
<r2> (average value of r
2) Å
2
<r2> |
275.553 |
(<r2>)1/2 |
16.600 |