Vibrational Frequencies calculated at B3LYPultrafine/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 |
221 |
213 |
7.77 |
14.37 |
0.63 |
0.77 |
2 |
A |
289 |
279 |
13.93 |
9.72 |
0.58 |
0.74 |
3 |
A |
622 |
600 |
3.19 |
11.73 |
0.15 |
0.27 |
4 |
A |
896 |
863 |
4.33 |
6.24 |
0.30 |
0.46 |
5 |
A |
1207 |
1162 |
1.00 |
14.21 |
0.59 |
0.74 |
6 |
A |
1453 |
1400 |
1.40 |
17.57 |
0.71 |
0.83 |
7 |
A |
2658 |
2560 |
1.18 |
148.42 |
0.12 |
0.22 |
8 |
A |
3088 |
2975 |
9.41 |
110.02 |
0.08 |
0.14 |
9 |
B |
254 |
244 |
44.75 |
2.88 |
0.75 |
0.86 |
10 |
B |
709 |
683 |
9.05 |
0.01 |
0.75 |
0.86 |
11 |
B |
725 |
698 |
31.63 |
11.42 |
0.75 |
0.86 |
12 |
B |
1005 |
969 |
21.70 |
4.76 |
0.75 |
0.86 |
13 |
B |
1270 |
1224 |
29.71 |
1.42 |
0.75 |
0.86 |
14 |
B |
2657 |
2560 |
4.99 |
89.35 |
0.75 |
0.86 |
15 |
B |
3145 |
3030 |
1.34 |
67.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10099.3 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 9729.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.350 |
|
|
|
2 |
S |
-0.076 |
|
|
|
3 |
S |
-0.076 |
|
|
|
4 |
H |
0.166 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.085 |
|
|
|
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 |
0.431 |
0.431 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.734 |
1.900 |
0.000 |
y |
1.900 |
-39.185 |
0.000 |
z |
0.000 |
0.000 |
-32.912 |
|
Traceless |
| x | y | z |
x |
4.314 |
1.900 |
0.000 |
y |
1.900 |
-6.862 |
0.000 |
z |
0.000 |
0.000 |
2.548 |
|
Polar |
3z2-r2 | 5.095 |
x2-y2 | 7.451 |
xy | 1.900 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.779 |
0.147 |
0.000 |
y |
0.147 |
9.036 |
0.000 |
z |
0.000 |
0.000 |
5.933 |
<r2> (average value of r
2) Å
2
<r2> |
118.181 |
(<r2>)1/2 |
10.871 |