Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
3733 |
3589 |
48.19 |
96.68 |
0.58 |
0.74 |
2 |
A' |
3585 |
3447 |
52.96 |
222.02 |
0.11 |
0.19 |
3 |
A' |
3122 |
3002 |
21.40 |
148.16 |
0.32 |
0.48 |
4 |
A' |
1638 |
1575 |
222.77 |
3.56 |
0.60 |
0.75 |
5 |
A' |
1465 |
1408 |
192.71 |
4.51 |
0.27 |
0.42 |
6 |
A' |
1325 |
1274 |
81.44 |
4.79 |
0.59 |
0.74 |
7 |
A' |
1138 |
1094 |
21.12 |
10.65 |
0.19 |
0.31 |
8 |
A' |
899 |
865 |
15.27 |
19.83 |
0.10 |
0.19 |
9 |
A' |
432 |
416 |
2.31 |
2.38 |
0.33 |
0.50 |
10 |
A" |
960 |
923 |
29.85 |
1.48 |
0.75 |
0.86 |
11 |
A" |
633 |
609 |
3.74 |
0.15 |
0.75 |
0.86 |
12 |
A" |
384 |
369 |
172.29 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9656.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9286.1 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.416 |
|
|
|
2 |
S |
-0.098 |
|
|
|
3 |
N |
0.047 |
|
|
|
4 |
H |
-0.311 |
|
|
|
5 |
H |
-0.031 |
|
|
|
6 |
H |
-0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.221 |
3.133 |
0.000 |
4.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.762 |
1.262 |
0.000 |
y |
1.262 |
-22.764 |
0.000 |
z |
0.000 |
0.000 |
-27.758 |
|
Traceless |
| x | y | z |
x |
2.499 |
1.262 |
0.000 |
y |
1.262 |
2.496 |
0.000 |
z |
0.000 |
0.000 |
-4.995 |
|
Polar |
3z2-r2 | -9.990 |
x2-y2 | 0.002 |
xy | 1.262 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.107 |
1.860 |
0.000 |
y |
1.860 |
8.030 |
0.000 |
z |
0.000 |
0.000 |
4.843 |
<r2> (average value of r
2) Å
2
<r2> |
67.479 |
(<r2>)1/2 |
8.215 |