Vibrational Frequencies calculated at HF/3-21G
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' |
3349 |
3033 |
2.92 |
66.35 |
0.75 |
0.86 |
2 |
A' |
3252 |
2945 |
23.06 |
103.82 |
0.01 |
0.02 |
3 |
A' |
2626 |
2378 |
29.09 |
175.30 |
0.38 |
0.55 |
4 |
A' |
1649 |
1493 |
10.98 |
19.82 |
0.75 |
0.85 |
5 |
A' |
1504 |
1362 |
10.66 |
0.36 |
0.13 |
0.23 |
6 |
A' |
1187 |
1075 |
24.71 |
25.08 |
0.71 |
0.83 |
7 |
A' |
850 |
769 |
3.65 |
12.25 |
0.75 |
0.86 |
8 |
A' |
683 |
618 |
10.24 |
42.49 |
0.32 |
0.48 |
9 |
A" |
3350 |
3034 |
6.74 |
66.65 |
0.75 |
0.86 |
10 |
A" |
1646 |
1491 |
11.10 |
22.94 |
0.75 |
0.86 |
11 |
A" |
1062 |
962 |
5.88 |
9.92 |
0.75 |
0.86 |
12 |
A" |
227 |
205 |
27.02 |
15.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10692.2 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 9682.8 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.834 |
|
|
|
2 |
S |
0.017 |
|
|
|
3 |
H |
0.069 |
|
|
|
4 |
H |
0.256 |
|
|
|
5 |
H |
0.246 |
|
|
|
6 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.154 |
1.775 |
0.000 |
2.117 |
CHELPG |
1.129 |
1.744 |
0.000 |
2.077 |
AIM |
|
|
|
|
ESP |
1.143 |
1.813 |
0.000 |
2.144 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.914 |
-1.698 |
0.000 |
y |
-1.698 |
-21.083 |
0.000 |
z |
0.000 |
0.000 |
-22.944 |
|
Traceless |
| x | y | z |
x |
2.100 |
-1.698 |
0.000 |
y |
-1.698 |
0.346 |
0.000 |
z |
0.000 |
0.000 |
-2.445 |
|
Polar |
3z2-r2 | -4.891 |
x2-y2 | 1.169 |
xy | -1.698 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.751 |
-0.387 |
0.000 |
y |
-0.387 |
4.947 |
0.000 |
z |
0.000 |
0.000 |
2.345 |
<r2> (average value of r
2) Å
2
<r2> |
42.387 |
(<r2>)1/2 |
6.511 |