Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3537 |
3383 |
24.19 |
|
|
|
2 |
A' |
3187 |
3048 |
8.73 |
|
|
|
3 |
A' |
2155 |
2061 |
417.27 |
|
|
|
4 |
A' |
1444 |
1382 |
5.06 |
|
|
|
5 |
A' |
1176 |
1125 |
22.94 |
|
|
|
6 |
A' |
1031 |
986 |
207.24 |
|
|
|
7 |
A' |
731 |
699 |
105.44 |
|
|
|
8 |
A' |
489 |
467 |
25.27 |
|
|
|
9 |
A" |
3282 |
3139 |
0.81 |
|
|
|
10 |
A" |
1007 |
963 |
1.00 |
|
|
|
11 |
A" |
905 |
866 |
59.14 |
|
|
|
12 |
A" |
425 |
407 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9684.0 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9262.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.293 |
|
|
|
2 |
C |
0.171 |
|
|
|
3 |
N |
-0.417 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.514 |
-0.484 |
0.000 |
1.589 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.830 |
3.210 |
0.000 |
y |
3.210 |
-16.659 |
0.000 |
z |
0.000 |
0.000 |
-17.063 |
|
Traceless |
| x | y | z |
x |
-1.969 |
3.210 |
0.000 |
y |
3.210 |
1.287 |
0.000 |
z |
0.000 |
0.000 |
0.682 |
|
Polar |
3z2-r2 | 1.364 |
x2-y2 | -2.171 |
xy | 3.210 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.502 |
0.393 |
0.000 |
y |
0.393 |
7.300 |
0.000 |
z |
0.000 |
0.000 |
2.677 |
<r2> (average value of r
2) Å
2
<r2> |
43.688 |
(<r2>)1/2 |
6.610 |