Vibrational Frequencies calculated at HF/6-31+G**
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' |
3403 |
3077 |
10.95 |
|
|
|
2 |
A' |
3354 |
3033 |
2.98 |
|
|
|
3 |
A' |
3315 |
2997 |
3.45 |
|
|
|
4 |
A' |
2898 |
2620 |
5.71 |
|
|
|
5 |
A' |
1811 |
1638 |
44.38 |
|
|
|
6 |
A' |
1554 |
1405 |
9.70 |
|
|
|
7 |
A' |
1423 |
1286 |
1.75 |
|
|
|
8 |
A' |
1185 |
1071 |
33.49 |
|
|
|
9 |
A' |
984 |
890 |
9.80 |
|
|
|
10 |
A' |
752 |
680 |
17.56 |
|
|
|
11 |
A' |
408 |
369 |
4.28 |
|
|
|
12 |
A" |
1104 |
999 |
18.93 |
|
|
|
13 |
A" |
1041 |
941 |
71.18 |
|
|
|
14 |
A" |
661 |
597 |
19.24 |
|
|
|
15 |
A" |
252 |
228 |
17.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12071.6 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 10915.1 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.228 |
|
|
|
2 |
C |
-0.225 |
|
|
|
3 |
S |
-0.065 |
|
|
|
4 |
H |
0.140 |
|
|
|
5 |
H |
0.152 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
H |
0.048 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.116 |
0.493 |
0.000 |
1.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.610 |
-2.236 |
0.000 |
y |
-2.236 |
-23.632 |
0.000 |
z |
0.000 |
0.000 |
-30.445 |
|
Traceless |
| x | y | z |
x |
1.429 |
-2.236 |
0.000 |
y |
-2.236 |
4.396 |
0.000 |
z |
0.000 |
0.000 |
-5.825 |
|
Polar |
3z2-r2 | -11.649 |
x2-y2 | -1.978 |
xy | -2.236 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.322 |
1.504 |
0.000 |
y |
1.504 |
6.627 |
0.000 |
z |
0.000 |
0.000 |
4.409 |
<r2> (average value of r
2) Å
2
<r2> |
73.598 |
(<r2>)1/2 |
8.579 |