Vibrational Frequencies calculated at B3LYPultrafine/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' |
3248 |
3121 |
9.21 |
|
|
|
2 |
A' |
3189 |
3064 |
3.09 |
|
|
|
3 |
A' |
3160 |
3036 |
2.62 |
|
|
|
4 |
A' |
2678 |
2573 |
9.83 |
|
|
|
5 |
A' |
1679 |
1613 |
38.75 |
|
|
|
6 |
A' |
1438 |
1382 |
8.39 |
|
|
|
7 |
A' |
1313 |
1262 |
1.55 |
|
|
|
8 |
A' |
1088 |
1045 |
26.26 |
|
|
|
9 |
A' |
900 |
865 |
6.30 |
|
|
|
10 |
A' |
692 |
665 |
19.11 |
|
|
|
11 |
A' |
379 |
364 |
3.68 |
|
|
|
12 |
A" |
994 |
955 |
21.58 |
|
|
|
13 |
A" |
885 |
850 |
38.69 |
|
|
|
14 |
A" |
604 |
580 |
11.04 |
|
|
|
15 |
A" |
276 |
265 |
18.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11261.1 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 10819.7 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.228 |
|
|
|
2 |
C |
-0.207 |
|
|
|
3 |
S |
0.024 |
|
|
|
4 |
H |
0.100 |
|
|
|
5 |
H |
0.112 |
|
|
|
6 |
H |
0.136 |
|
|
|
7 |
H |
0.064 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.956 |
0.364 |
0.000 |
1.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.008 |
-2.018 |
0.000 |
y |
-2.018 |
-23.058 |
0.000 |
z |
0.000 |
0.000 |
-29.080 |
|
Traceless |
| x | y | z |
x |
1.062 |
-2.018 |
0.000 |
y |
-2.018 |
3.986 |
0.000 |
z |
0.000 |
0.000 |
-5.048 |
|
Polar |
3z2-r2 | -10.095 |
x2-y2 | -1.949 |
xy | -2.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.866 |
1.429 |
0.000 |
y |
1.429 |
6.711 |
0.000 |
z |
0.000 |
0.000 |
2.729 |
<r2> (average value of r
2) Å
2
<r2> |
73.880 |
(<r2>)1/2 |
8.595 |