Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3200 |
3055 |
6.30 |
65.81 |
0.75 |
0.86 |
2 |
A' |
3102 |
2961 |
24.31 |
113.18 |
0.00 |
0.01 |
3 |
A' |
2733 |
2609 |
19.31 |
136.20 |
0.39 |
0.56 |
4 |
A' |
1517 |
1448 |
9.80 |
17.92 |
0.75 |
0.86 |
5 |
A' |
1399 |
1336 |
6.96 |
5.15 |
0.49 |
0.66 |
6 |
A' |
1123 |
1072 |
22.98 |
17.61 |
0.72 |
0.84 |
7 |
A' |
817 |
780 |
0.88 |
9.70 |
0.52 |
0.69 |
8 |
A' |
734 |
701 |
2.51 |
11.00 |
0.28 |
0.44 |
9 |
A" |
3196 |
3051 |
9.00 |
72.54 |
0.75 |
0.86 |
10 |
A" |
1507 |
1439 |
6.53 |
19.84 |
0.75 |
0.86 |
11 |
A" |
996 |
951 |
7.46 |
7.71 |
0.75 |
0.86 |
12 |
A" |
269 |
256 |
19.86 |
4.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10295.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9830.1 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.639 |
|
|
|
2 |
S |
-0.080 |
|
|
|
3 |
H |
0.106 |
|
|
|
4 |
H |
0.208 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.917 |
1.483 |
0.000 |
1.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.936 |
-1.433 |
0.000 |
y |
-1.433 |
-20.064 |
0.000 |
z |
0.000 |
0.000 |
-22.341 |
|
Traceless |
| x | y | z |
x |
2.266 |
-1.433 |
0.000 |
y |
-1.433 |
0.575 |
0.000 |
z |
0.000 |
0.000 |
-2.841 |
|
Polar |
3z2-r2 | -5.682 |
x2-y2 | 1.128 |
xy | -1.433 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.804 |
-0.231 |
0.000 |
y |
-0.231 |
4.714 |
0.000 |
z |
0.000 |
0.000 |
3.086 |
<r2> (average value of r
2) Å
2
<r2> |
40.260 |
(<r2>)1/2 |
6.345 |