Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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' |
3225 |
3117 |
7.44 |
|
|
|
2 |
A' |
3165 |
3059 |
1.76 |
|
|
|
3 |
A' |
3139 |
3035 |
2.59 |
|
|
|
4 |
A' |
2663 |
2574 |
2.56 |
|
|
|
5 |
A' |
1654 |
1599 |
49.24 |
|
|
|
6 |
A' |
1432 |
1385 |
8.84 |
|
|
|
7 |
A' |
1313 |
1269 |
1.13 |
|
|
|
8 |
A' |
1086 |
1050 |
21.64 |
|
|
|
9 |
A' |
898 |
868 |
4.50 |
|
|
|
10 |
A' |
690 |
667 |
19.36 |
|
|
|
11 |
A' |
378 |
366 |
3.58 |
|
|
|
12 |
A" |
994 |
961 |
18.73 |
|
|
|
13 |
A" |
897 |
867 |
44.48 |
|
|
|
14 |
A" |
606 |
586 |
14.69 |
|
|
|
15 |
A" |
279 |
270 |
12.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11209.8 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 10836.5 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
C |
-0.098 |
|
|
|
3 |
S |
-0.062 |
|
|
|
4 |
H |
0.109 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.764 |
0.282 |
0.000 |
0.814 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.253 |
-1.922 |
0.000 |
y |
-1.922 |
-23.554 |
0.000 |
z |
0.000 |
0.000 |
-29.465 |
|
Traceless |
| x | y | z |
x |
1.257 |
-1.922 |
0.000 |
y |
-1.922 |
3.805 |
0.000 |
z |
0.000 |
0.000 |
-5.062 |
|
Polar |
3z2-r2 | -10.124 |
x2-y2 | -1.699 |
xy | -1.922 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.642 |
1.614 |
0.000 |
y |
1.614 |
7.555 |
0.000 |
z |
0.000 |
0.000 |
3.803 |
<r2> (average value of r
2) Å
2
<r2> |
73.615 |
(<r2>)1/2 |
8.580 |