Vibrational Frequencies calculated at B2PLYP/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' |
3269 |
3269 |
6.92 |
|
|
|
2 |
A' |
3243 |
3243 |
1.02 |
|
|
|
3 |
A' |
3183 |
3183 |
1.25 |
|
|
|
4 |
A' |
2481 |
2481 |
22.64 |
|
|
|
5 |
A' |
1676 |
1676 |
27.28 |
|
|
|
6 |
A' |
1497 |
1497 |
10.74 |
|
|
|
7 |
A' |
1344 |
1344 |
4.67 |
|
|
|
8 |
A' |
1119 |
1119 |
22.96 |
|
|
|
9 |
A' |
901 |
901 |
11.59 |
|
|
|
10 |
A' |
634 |
634 |
19.35 |
|
|
|
11 |
A' |
383 |
383 |
3.64 |
|
|
|
12 |
A" |
1023 |
1023 |
30.87 |
|
|
|
13 |
A" |
958 |
958 |
57.53 |
|
|
|
14 |
A" |
616 |
616 |
16.02 |
|
|
|
15 |
A" |
239 |
239 |
28.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11284.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11284.0 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.365 |
|
|
|
2 |
C |
-0.474 |
|
|
|
3 |
S |
0.126 |
|
|
|
4 |
H |
0.190 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.238 |
|
|
|
7 |
H |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.377 |
0.616 |
0.000 |
1.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.694 |
-2.145 |
0.000 |
y |
-2.145 |
-23.583 |
0.000 |
z |
0.000 |
0.000 |
-29.931 |
|
Traceless |
| x | y | z |
x |
1.063 |
-2.145 |
0.000 |
y |
-2.145 |
4.230 |
0.000 |
z |
0.000 |
0.000 |
-5.293 |
|
Polar |
3z2-r2 | -10.586 |
x2-y2 | -2.111 |
xy | -2.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.399 |
1.198 |
0.000 |
y |
1.198 |
6.362 |
0.000 |
z |
0.000 |
0.000 |
1.767 |
<r2> (average value of r
2) Å
2
<r2> |
76.122 |
(<r2>)1/2 |
8.725 |