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 |
3628 |
3487 |
3.27 |
|
|
|
2 |
A |
3543 |
3405 |
0.06 |
|
|
|
3 |
A |
3121 |
3000 |
25.30 |
|
|
|
4 |
A |
3083 |
2963 |
25.96 |
|
|
|
5 |
A |
2992 |
2876 |
90.06 |
|
|
|
6 |
A |
1660 |
1596 |
19.67 |
|
|
|
7 |
A |
1512 |
1453 |
5.02 |
|
|
|
8 |
A |
1492 |
1434 |
5.49 |
|
|
|
9 |
A |
1453 |
1396 |
5.24 |
|
|
|
10 |
A |
1343 |
1291 |
0.04 |
|
|
|
11 |
A |
1165 |
1120 |
2.88 |
|
|
|
12 |
A |
1088 |
1045 |
13.81 |
|
|
|
13 |
A |
971 |
933 |
0.52 |
|
|
|
14 |
A |
820 |
788 |
123.23 |
|
|
|
15 |
A |
315 |
303 |
29.55 |
|
|
|
16 |
A |
168 |
162 |
62.60 |
|
|
|
17 |
A |
94 |
91 |
0.09 |
|
|
|
18 |
A |
93 |
89 |
2.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14270.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 13715.4 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 |
-0.186 |
|
|
|
2 |
N |
-0.302 |
|
|
|
3 |
H |
0.098 |
|
|
|
4 |
H |
0.098 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
-0.060 |
|
|
|
8 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.064 |
-1.627 |
0.023 |
1.944 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.669 |
3.026 |
-0.049 |
y |
3.026 |
-15.984 |
0.034 |
z |
-0.049 |
0.034 |
-13.929 |
|
Traceless |
| x | y | z |
x |
-2.712 |
3.026 |
-0.049 |
y |
3.026 |
-0.184 |
0.034 |
z |
-0.049 |
0.034 |
2.897 |
|
Polar |
3z2-r2 | 5.794 |
x2-y2 | -1.685 |
xy | 3.026 |
xz | -0.049 |
yz | 0.034 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
15.620 |
0.000 |
0.000 |
y |
0.000 |
15.638 |
-0.004 |
z |
0.000 |
-0.004 |
9.418 |
<r2> (average value of r
2) Å
2
<r2> |
35.156 |
(<r2>)1/2 |
5.929 |