Vibrational Frequencies calculated at LSDA/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' |
3090 |
3054 |
2.52 |
|
|
|
2 |
A' |
2993 |
2958 |
19.06 |
|
|
|
3 |
A' |
2617 |
2586 |
3.93 |
|
|
|
4 |
A' |
1414 |
1397 |
13.00 |
|
|
|
5 |
A' |
1306 |
1291 |
2.03 |
|
|
|
6 |
A' |
1053 |
1041 |
17.19 |
|
|
|
7 |
A' |
782 |
773 |
1.13 |
|
|
|
8 |
A' |
716 |
708 |
1.82 |
|
|
|
9 |
A" |
3086 |
3050 |
3.69 |
|
|
|
10 |
A" |
1400 |
1384 |
8.06 |
|
|
|
11 |
A" |
937 |
926 |
9.50 |
|
|
|
12 |
A" |
252 |
249 |
22.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9822.7 cm
-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 9708.7 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 LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.565 |
|
|
|
2 |
S |
-0.127 |
|
|
|
3 |
H |
0.111 |
|
|
|
4 |
H |
0.192 |
|
|
|
5 |
H |
0.195 |
|
|
|
6 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.913 |
1.446 |
0.000 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.197 |
-1.431 |
0.000 |
y |
-1.431 |
-20.528 |
0.000 |
z |
0.000 |
0.000 |
-22.752 |
|
Traceless |
| x | y | z |
x |
2.443 |
-1.431 |
0.000 |
y |
-1.431 |
0.447 |
0.000 |
z |
0.000 |
0.000 |
-2.890 |
|
Polar |
3z2-r2 | -5.780 |
x2-y2 | 1.330 |
xy | -1.431 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.355 |
-0.232 |
0.000 |
y |
-0.232 |
5.449 |
0.000 |
z |
0.000 |
0.000 |
3.438 |
<r2> (average value of r
2) Å
2
<r2> |
40.513 |
(<r2>)1/2 |
6.365 |