Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3613 |
3441 |
162.18 |
325.38 |
0.30 |
0.46 |
2 |
A' |
2389 |
2276 |
15.02 |
260.83 |
0.10 |
0.18 |
3 |
A' |
2188 |
2083 |
688.91 |
9.95 |
0.32 |
0.48 |
4 |
A' |
1365 |
1300 |
2.50 |
50.36 |
0.18 |
0.31 |
5 |
A' |
820 |
781 |
473.23 |
9.23 |
0.69 |
0.82 |
6 |
A' |
662 |
631 |
3.63 |
15.22 |
0.07 |
0.12 |
7 |
A' |
621 |
591 |
16.12 |
6.30 |
0.64 |
0.78 |
8 |
A' |
590 |
561 |
0.66 |
0.12 |
0.38 |
0.55 |
9 |
A' |
443 |
422 |
36.46 |
1.42 |
0.24 |
0.39 |
10 |
A' |
173 |
165 |
7.36 |
0.18 |
0.64 |
0.78 |
11 |
A' |
135 |
129 |
9.26 |
10.12 |
0.73 |
0.84 |
12 |
A" |
2382 |
2268 |
35.51 |
193.20 |
0.75 |
0.86 |
13 |
A" |
1245 |
1185 |
1.84 |
11.93 |
0.75 |
0.86 |
14 |
A" |
744 |
709 |
97.72 |
0.32 |
0.75 |
0.86 |
15 |
A" |
632 |
602 |
3.82 |
1.35 |
0.75 |
0.86 |
16 |
A" |
422 |
402 |
8.93 |
6.43 |
0.75 |
0.86 |
17 |
A" |
387 |
368 |
0.39 |
0.38 |
0.75 |
0.86 |
18 |
A" |
131 |
125 |
0.02 |
10.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9470.4 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9018.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.497 |
|
|
|
2 |
C |
0.145 |
|
|
|
3 |
N |
-0.481 |
|
|
|
4 |
C |
0.181 |
|
|
|
5 |
C |
0.181 |
|
|
|
6 |
N |
-0.438 |
|
|
|
7 |
N |
-0.438 |
|
|
|
8 |
H |
0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.477 |
5.412 |
0.000 |
5.610 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.232 |
-5.019 |
0.000 |
y |
-5.019 |
-35.063 |
0.000 |
z |
0.000 |
0.000 |
-53.479 |
|
Traceless |
| x | y | z |
x |
6.039 |
-5.019 |
0.000 |
y |
-5.019 |
10.793 |
0.000 |
z |
0.000 |
0.000 |
-16.832 |
|
Polar |
3z2-r2 | -33.664 |
x2-y2 | -3.169 |
xy | -5.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.810 |
0.105 |
0.000 |
y |
0.105 |
12.831 |
0.000 |
z |
0.000 |
0.000 |
10.048 |
<r2> (average value of r
2) Å
2
<r2> |
211.000 |
(<r2>)1/2 |
14.526 |