Vibrational Frequencies calculated at B2PLYP/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' |
3256 |
3123 |
6.30 |
|
|
|
2 |
A' |
3193 |
3063 |
2.01 |
|
|
|
3 |
A' |
3165 |
3036 |
2.23 |
|
|
|
4 |
A' |
2708 |
2598 |
1.61 |
|
|
|
5 |
A' |
1652 |
1585 |
42.55 |
|
|
|
6 |
A' |
1439 |
1381 |
8.98 |
|
|
|
7 |
A' |
1315 |
1262 |
1.20 |
|
|
|
8 |
A' |
1091 |
1046 |
21.69 |
|
|
|
9 |
A' |
902 |
866 |
4.69 |
|
|
|
10 |
A' |
703 |
674 |
18.09 |
|
|
|
11 |
A' |
378 |
363 |
3.80 |
|
|
|
12 |
A" |
1000 |
959 |
20.37 |
|
|
|
13 |
A" |
896 |
860 |
43.19 |
|
|
|
14 |
A" |
608 |
583 |
14.15 |
|
|
|
15 |
A" |
278 |
266 |
12.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11291.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10832.7 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.310 |
|
|
|
2 |
C |
-0.106 |
|
|
|
3 |
S |
-0.076 |
|
|
|
4 |
H |
0.123 |
|
|
|
5 |
H |
0.137 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.790 |
0.300 |
0.000 |
0.845 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.281 |
-1.926 |
0.000 |
y |
-1.926 |
-23.570 |
0.000 |
z |
0.000 |
0.000 |
-29.556 |
|
Traceless |
| x | y | z |
x |
1.282 |
-1.926 |
0.000 |
y |
-1.926 |
3.849 |
0.000 |
z |
0.000 |
0.000 |
-5.131 |
|
Polar |
3z2-r2 | -10.262 |
x2-y2 | -1.711 |
xy | -1.926 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.542 |
1.559 |
0.000 |
y |
1.559 |
7.399 |
0.000 |
z |
0.000 |
0.000 |
3.776 |
<r2> (average value of r
2) Å
2
<r2> |
73.425 |
(<r2>)1/2 |
8.569 |