Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3603 |
3578 |
29.70 |
|
|
|
2 |
A' |
3465 |
3441 |
24.67 |
|
|
|
3 |
A' |
3005 |
2984 |
33.10 |
|
|
|
4 |
A' |
1576 |
1565 |
172.93 |
|
|
|
5 |
A' |
1414 |
1404 |
149.34 |
|
|
|
6 |
A' |
1284 |
1275 |
71.45 |
|
|
|
7 |
A' |
1103 |
1096 |
14.13 |
|
|
|
8 |
A' |
865 |
859 |
10.15 |
|
|
|
9 |
A' |
418 |
415 |
2.52 |
|
|
|
10 |
A" |
919 |
913 |
27.19 |
|
|
|
11 |
A" |
620 |
616 |
2.39 |
|
|
|
12 |
A" |
326 |
323 |
157.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9298.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 9234.0 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.032 |
|
|
|
2 |
S |
-0.270 |
|
|
|
3 |
N |
-0.114 |
|
|
|
4 |
H |
0.112 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.192 |
2.961 |
0.000 |
4.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.333 |
1.322 |
0.000 |
y |
1.322 |
-22.677 |
0.000 |
z |
0.000 |
0.000 |
-27.282 |
|
Traceless |
| x | y | z |
x |
2.646 |
1.322 |
0.000 |
y |
1.322 |
2.131 |
0.000 |
z |
0.000 |
0.000 |
-4.777 |
|
Polar |
3z2-r2 | -9.554 |
x2-y2 | 0.344 |
xy | 1.322 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.303 |
2.145 |
0.000 |
y |
2.145 |
7.400 |
0.000 |
z |
0.000 |
0.000 |
3.489 |
<r2> (average value of r
2) Å
2
<r2> |
67.625 |
(<r2>)1/2 |
8.223 |