Vibrational Frequencies calculated at wB97X-D/3-21G
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 |
3566 |
3566 |
0.78 |
|
|
|
2 |
A |
3452 |
3452 |
6.94 |
|
|
|
3 |
A |
3131 |
3131 |
37.72 |
|
|
|
4 |
A |
1719 |
1719 |
50.15 |
|
|
|
5 |
A |
1374 |
1374 |
3.93 |
|
|
|
6 |
A |
912 |
912 |
17.32 |
|
|
|
7 |
A |
759 |
759 |
20.88 |
|
|
|
8 |
A |
551 |
551 |
21.29 |
|
|
|
9 |
A |
308 |
308 |
77.49 |
|
|
|
10 |
E |
3566 |
3566 |
0.01 |
|
|
|
10 |
E |
3566 |
3566 |
0.01 |
|
|
|
11 |
E |
3456 |
3456 |
0.85 |
|
|
|
11 |
E |
3456 |
3456 |
0.85 |
|
|
|
12 |
E |
1723 |
1723 |
22.58 |
|
|
|
12 |
E |
1723 |
1723 |
22.62 |
|
|
|
13 |
E |
1432 |
1432 |
17.06 |
|
|
|
13 |
E |
1432 |
1432 |
17.02 |
|
|
|
14 |
E |
1235 |
1235 |
49.20 |
|
|
|
14 |
E |
1235 |
1235 |
49.22 |
|
|
|
15 |
E |
1048 |
1048 |
38.73 |
|
|
|
15 |
E |
1048 |
1048 |
38.65 |
|
|
|
16 |
E |
754 |
754 |
344.76 |
|
|
|
16 |
E |
754 |
754 |
344.88 |
|
|
|
17 |
E |
429 |
429 |
66.21 |
|
|
|
17 |
E |
429 |
429 |
66.20 |
|
|
|
18 |
E |
270 |
270 |
36.86 |
|
|
|
18 |
E |
270 |
270 |
36.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21797.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21797.0 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.207 |
|
|
|
2 |
H |
0.246 |
|
|
|
3 |
N |
-0.701 |
|
|
|
4 |
N |
-0.701 |
|
|
|
5 |
N |
-0.701 |
|
|
|
6 |
H |
0.289 |
|
|
|
7 |
H |
0.289 |
|
|
|
8 |
H |
0.289 |
|
|
|
9 |
H |
0.262 |
|
|
|
10 |
H |
0.262 |
|
|
|
11 |
H |
0.262 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.944 |
1.944 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.364 |
0.000 |
0.000 |
y |
0.000 |
-26.364 |
0.000 |
z |
0.000 |
0.000 |
-21.283 |
|
Traceless |
| x | y | z |
x |
-2.540 |
0.000 |
0.000 |
y |
0.000 |
-2.540 |
0.000 |
z |
0.000 |
0.000 |
5.081 |
|
Polar |
3z2-r2 | 10.161 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.114 |
0.000 |
-0.000 |
y |
0.000 |
4.113 |
-0.000 |
z |
-0.000 |
-0.000 |
4.257 |
<r2> (average value of r
2) Å
2
<r2> |
82.950 |
(<r2>)1/2 |
9.108 |