Vibrational Frequencies calculated at PBEPBE/TZVP
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' |
3167 |
3131 |
6.31 |
|
|
|
2 |
A' |
3102 |
3068 |
1.27 |
|
|
|
3 |
A' |
3079 |
3044 |
2.73 |
|
|
|
4 |
A' |
2600 |
2571 |
4.45 |
|
|
|
5 |
A' |
1606 |
1588 |
59.13 |
|
|
|
6 |
A' |
1384 |
1368 |
9.25 |
|
|
|
7 |
A' |
1270 |
1256 |
0.75 |
|
|
|
8 |
A' |
1048 |
1037 |
26.09 |
|
|
|
9 |
A' |
865 |
856 |
5.39 |
|
|
|
10 |
A' |
680 |
672 |
21.06 |
|
|
|
11 |
A' |
369 |
365 |
3.67 |
|
|
|
12 |
A" |
949 |
938 |
27.33 |
|
|
|
13 |
A" |
835 |
826 |
47.04 |
|
|
|
14 |
A" |
585 |
578 |
19.52 |
|
|
|
15 |
A" |
286 |
283 |
13.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10912.1 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 10789.9 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.274 |
|
|
|
2 |
C |
-0.176 |
|
|
|
3 |
S |
-0.055 |
|
|
|
4 |
H |
0.120 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.094 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.820 |
0.189 |
0.000 |
0.842 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.324 |
-2.073 |
0.000 |
y |
-2.073 |
-23.389 |
0.000 |
z |
0.000 |
0.000 |
-29.774 |
|
Traceless |
| x | y | z |
x |
1.257 |
-2.073 |
0.000 |
y |
-2.073 |
4.160 |
0.000 |
z |
0.000 |
0.000 |
-5.418 |
|
Polar |
3z2-r2 | -10.835 |
x2-y2 | -1.935 |
xy | -2.073 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.696 |
1.739 |
0.000 |
y |
1.739 |
7.551 |
0.000 |
z |
0.000 |
0.000 |
3.696 |
<r2> (average value of r
2) Å
2
<r2> |
74.404 |
(<r2>)1/2 |
8.626 |