Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3531 |
3373 |
6.65 |
178.97 |
0.30 |
0.46 |
2 |
A' |
3077 |
2939 |
24.18 |
116.25 |
0.36 |
0.53 |
3 |
A' |
2728 |
2606 |
1.79 |
100.15 |
0.22 |
0.36 |
4 |
A' |
1694 |
1618 |
181.07 |
25.89 |
0.21 |
0.35 |
5 |
A' |
1394 |
1331 |
23.78 |
4.30 |
0.07 |
0.14 |
6 |
A' |
1211 |
1156 |
28.72 |
10.26 |
0.55 |
0.71 |
7 |
A' |
944 |
902 |
51.57 |
3.67 |
0.41 |
0.58 |
8 |
A' |
720 |
687 |
73.55 |
3.51 |
0.13 |
0.23 |
9 |
A' |
434 |
414 |
18.31 |
3.62 |
0.37 |
0.54 |
10 |
A" |
1079 |
1031 |
3.02 |
0.19 |
0.75 |
0.86 |
11 |
A" |
741 |
708 |
75.58 |
1.76 |
0.75 |
0.86 |
12 |
A" |
398 |
380 |
34.60 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8974.6 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 8572.5 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.294 |
|
|
|
2 |
C |
0.034 |
|
|
|
3 |
S |
-0.088 |
|
|
|
4 |
H |
0.137 |
|
|
|
5 |
H |
0.088 |
|
|
|
6 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.838 |
1.099 |
0.000 |
1.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.912 |
-1.504 |
0.000 |
y |
-1.504 |
-19.608 |
0.000 |
z |
0.000 |
0.000 |
-27.402 |
|
Traceless |
| x | y | z |
x |
-4.407 |
-1.504 |
0.000 |
y |
-1.504 |
8.049 |
0.000 |
z |
0.000 |
0.000 |
-3.642 |
|
Polar |
3z2-r2 | -7.283 |
x2-y2 | -8.304 |
xy | -1.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.394 |
1.276 |
0.000 |
y |
1.276 |
7.055 |
0.000 |
z |
0.000 |
0.000 |
3.706 |
<r2> (average value of r
2) Å
2
<r2> |
67.110 |
(<r2>)1/2 |
8.192 |