Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3155 |
3016 |
13.98 |
|
|
|
2 |
A1 |
1509 |
1443 |
2.51 |
|
|
|
3 |
A1 |
1152 |
1101 |
1.59 |
|
|
|
4 |
A1 |
1053 |
1007 |
0.92 |
|
|
|
5 |
A1 |
648 |
619 |
26.64 |
|
|
|
6 |
A2 |
3235 |
3093 |
0.00 |
|
|
|
7 |
A2 |
1209 |
1156 |
0.00 |
|
|
|
8 |
A2 |
902 |
863 |
0.00 |
|
|
|
9 |
B1 |
3249 |
3106 |
4.45 |
|
|
|
10 |
B1 |
959 |
917 |
3.43 |
|
|
|
11 |
B1 |
857 |
819 |
0.47 |
|
|
|
12 |
B2 |
3152 |
3013 |
13.07 |
|
|
|
13 |
B2 |
1482 |
1417 |
1.47 |
|
|
|
14 |
B2 |
1090 |
1042 |
25.50 |
|
|
|
15 |
B2 |
698 |
667 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12174.6 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 11638.9 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.139 |
|
|
|
2 |
C |
-0.164 |
|
|
|
3 |
C |
-0.164 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.995 |
1.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.962 |
0.000 |
0.000 |
y |
0.000 |
-24.308 |
0.000 |
z |
0.000 |
0.000 |
-26.133 |
|
Traceless |
| x | y | z |
x |
-0.741 |
0.000 |
0.000 |
y |
0.000 |
1.739 |
0.000 |
z |
0.000 |
0.000 |
-0.998 |
|
Polar |
3z2-r2 | -1.997 |
x2-y2 | -1.653 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.614 |
0.000 |
0.000 |
y |
0.000 |
5.630 |
0.000 |
z |
0.000 |
0.000 |
7.060 |
<r2> (average value of r
2) Å
2
<r2> |
56.096 |
(<r2>)1/2 |
7.490 |