Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
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 |
3586 |
3447 |
0.21 |
|
|
|
2 |
A |
3494 |
3358 |
3.50 |
|
|
|
3 |
A |
3043 |
2925 |
31.50 |
|
|
|
4 |
A |
1639 |
1576 |
50.05 |
|
|
|
5 |
A |
1356 |
1303 |
1.97 |
|
|
|
6 |
A |
926 |
890 |
14.73 |
|
|
|
7 |
A |
860 |
826 |
4.33 |
|
|
|
8 |
A |
562 |
541 |
13.74 |
|
|
|
9 |
A |
303 |
291 |
55.30 |
|
|
|
10 |
E |
3587 |
3447 |
0.57 |
|
|
|
10 |
E |
3587 |
3447 |
0.57 |
|
|
|
11 |
E |
3498 |
3362 |
0.30 |
|
|
|
11 |
E |
3498 |
3362 |
0.30 |
|
|
|
12 |
E |
1649 |
1585 |
28.03 |
|
|
|
12 |
E |
1649 |
1585 |
28.04 |
|
|
|
13 |
E |
1414 |
1359 |
22.26 |
|
|
|
13 |
E |
1414 |
1359 |
22.26 |
|
|
|
14 |
E |
1226 |
1179 |
52.01 |
|
|
|
14 |
E |
1226 |
1179 |
52.03 |
|
|
|
15 |
E |
1049 |
1009 |
43.35 |
|
|
|
15 |
E |
1049 |
1009 |
43.34 |
|
|
|
16 |
E |
887 |
852 |
222.57 |
|
|
|
16 |
E |
887 |
852 |
222.58 |
|
|
|
17 |
E |
442 |
425 |
36.89 |
|
|
|
17 |
E |
442 |
425 |
36.89 |
|
|
|
18 |
E |
260 |
249 |
20.19 |
|
|
|
18 |
E |
260 |
249 |
20.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21895.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 21044.0 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.135 |
|
|
|
2 |
H |
0.088 |
|
|
|
3 |
N |
-0.310 |
|
|
|
4 |
N |
-0.310 |
|
|
|
5 |
N |
-0.310 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.104 |
|
|
|
11 |
H |
0.104 |
|
|
|
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 |
-1.607 |
1.607 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.290 |
0.000 |
0.000 |
y |
0.000 |
-27.290 |
0.000 |
z |
0.000 |
0.000 |
-22.427 |
|
Traceless |
| x | y | z |
x |
-2.432 |
0.000 |
0.000 |
y |
0.000 |
-2.432 |
0.000 |
z |
0.000 |
0.000 |
4.864 |
|
Polar |
3z2-r2 | 9.727 |
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 |
5.936 |
0.000 |
0.000 |
y |
0.000 |
5.936 |
0.000 |
z |
0.000 |
0.000 |
5.529 |
<r2> (average value of r
2) Å
2
<r2> |
81.616 |
(<r2>)1/2 |
9.034 |