Vibrational Frequencies calculated at mPW1PW91/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' |
3486 |
3341 |
2.57 |
212.01 |
0.31 |
0.48 |
2 |
A' |
3079 |
2950 |
28.94 |
128.41 |
0.39 |
0.56 |
3 |
A' |
2706 |
2593 |
1.01 |
109.46 |
0.27 |
0.43 |
4 |
A' |
1705 |
1634 |
168.46 |
15.35 |
0.22 |
0.36 |
5 |
A' |
1378 |
1320 |
27.10 |
4.09 |
0.12 |
0.21 |
6 |
A' |
1197 |
1147 |
27.93 |
12.69 |
0.61 |
0.76 |
7 |
A' |
921 |
883 |
44.67 |
5.27 |
0.51 |
0.68 |
8 |
A' |
715 |
685 |
68.36 |
4.84 |
0.25 |
0.40 |
9 |
A' |
424 |
407 |
16.60 |
3.46 |
0.44 |
0.61 |
10 |
A" |
1060 |
1016 |
2.55 |
0.40 |
0.75 |
0.86 |
11 |
A" |
734 |
704 |
67.17 |
3.29 |
0.75 |
0.86 |
12 |
A" |
406 |
389 |
39.71 |
4.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8905.5 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8534.1 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.185 |
|
|
|
2 |
C |
-0.055 |
|
|
|
3 |
S |
-0.048 |
|
|
|
4 |
H |
0.105 |
|
|
|
5 |
H |
0.066 |
|
|
|
6 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.558 |
1.129 |
0.000 |
1.260 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.292 |
-1.423 |
0.000 |
y |
-1.423 |
-19.558 |
0.000 |
z |
0.000 |
0.000 |
-27.108 |
|
Traceless |
| x | y | z |
x |
-3.959 |
-1.423 |
0.000 |
y |
-1.423 |
7.642 |
0.000 |
z |
0.000 |
0.000 |
-3.684 |
|
Polar |
3z2-r2 | -7.367 |
x2-y2 | -7.734 |
xy | -1.423 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.691 |
1.160 |
0.000 |
y |
1.160 |
6.562 |
0.000 |
z |
0.000 |
0.000 |
2.425 |
<r2> (average value of r
2) Å
2
<r2> |
67.328 |
(<r2>)1/2 |
8.205 |