Vibrational Frequencies calculated at HSEh1PBE/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 |
3701 |
3552 |
9.71 |
|
|
|
2 |
A |
3694 |
3545 |
14.54 |
|
|
|
3 |
A |
3594 |
3449 |
5.01 |
|
|
|
4 |
A |
3588 |
3443 |
14.01 |
|
|
|
5 |
A |
3532 |
3389 |
6.74 |
|
|
|
6 |
A |
1784 |
1712 |
288.00 |
|
|
|
7 |
A |
1693 |
1625 |
155.51 |
|
|
|
8 |
A |
1676 |
1608 |
49.02 |
|
|
|
9 |
A |
1482 |
1422 |
116.65 |
|
|
|
10 |
A |
1217 |
1168 |
31.85 |
|
|
|
11 |
A |
1152 |
1106 |
69.19 |
|
|
|
12 |
A |
1125 |
1079 |
18.01 |
|
|
|
13 |
A |
960 |
922 |
11.53 |
|
|
|
14 |
A |
836 |
802 |
45.98 |
|
|
|
15 |
A |
797 |
765 |
254.43 |
|
|
|
16 |
A |
674 |
646 |
182.03 |
|
|
|
17 |
A |
593 |
569 |
244.46 |
|
|
|
18 |
A |
548 |
526 |
18.61 |
|
|
|
19 |
A |
479 |
459 |
0.18 |
|
|
|
20 |
A |
412 |
396 |
21.91 |
|
|
|
21 |
A |
370 |
355 |
35.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16952.6 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 16267.7 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.532 |
|
|
|
2 |
N |
-0.594 |
|
|
|
3 |
N |
-0.795 |
|
|
|
4 |
N |
-0.785 |
|
|
|
5 |
H |
0.261 |
|
|
|
6 |
H |
0.339 |
|
|
|
7 |
H |
0.346 |
|
|
|
8 |
H |
0.357 |
|
|
|
9 |
H |
0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.105 |
-2.533 |
-0.059 |
2.764 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.363 |
-1.404 |
3.160 |
y |
-1.404 |
-26.146 |
0.233 |
z |
3.160 |
0.233 |
-26.611 |
|
Traceless |
| x | y | z |
x |
9.016 |
-1.404 |
3.160 |
y |
-1.404 |
-4.159 |
0.233 |
z |
3.160 |
0.233 |
-4.857 |
|
Polar |
3z2-r2 | -9.714 |
x2-y2 | 8.783 |
xy | -1.404 |
xz | 3.160 |
yz | 0.233 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.368 |
-0.313 |
0.035 |
y |
-0.313 |
6.083 |
-0.011 |
z |
0.035 |
-0.011 |
2.825 |
<r2> (average value of r
2) Å
2
<r2> |
72.402 |
(<r2>)1/2 |
8.509 |