Vibrational Frequencies calculated at HSEh1PBE/TZVP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3173 |
3046 |
0.49 |
|
|
|
| 2 |
A1 |
3029 |
2908 |
14.27 |
|
|
|
| 3 |
A1 |
1697 |
1629 |
17.89 |
|
|
|
| 4 |
A1 |
1469 |
1411 |
1.00 |
|
|
|
| 5 |
A1 |
1404 |
1348 |
22.31 |
|
|
|
| 6 |
A1 |
1097 |
1053 |
5.85 |
|
|
|
| 7 |
A1 |
893 |
857 |
0.06 |
|
|
|
| 8 |
A1 |
374 |
359 |
0.69 |
|
|
|
| 9 |
A2 |
3103 |
2979 |
0.00 |
|
|
|
| 10 |
A2 |
1473 |
1414 |
0.00 |
|
|
|
| 11 |
A2 |
1074 |
1031 |
0.00 |
|
|
|
| 12 |
A2 |
488 |
468 |
0.00 |
|
|
|
| 13 |
A2 |
36i |
34i |
0.00 |
|
|
|
| 14 |
B1 |
3096 |
2972 |
30.10 |
|
|
|
| 15 |
B1 |
1499 |
1439 |
30.48 |
|
|
|
| 16 |
B1 |
938 |
901 |
3.44 |
|
|
|
| 17 |
B1 |
188 |
180 |
0.08 |
|
|
|
| 18 |
B2 |
3171 |
3045 |
26.16 |
|
|
|
| 19 |
B2 |
3030 |
2909 |
1.89 |
|
|
|
| 20 |
B2 |
1455 |
1397 |
17.47 |
|
|
|
| 21 |
B2 |
1382 |
1327 |
2.04 |
|
|
|
| 22 |
B2 |
1174 |
1127 |
11.55 |
|
|
|
| 23 |
B2 |
966 |
927 |
15.35 |
|
|
|
| 24 |
B2 |
635 |
610 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18385.7 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17652.1 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.052 |
|
|
|
| 2 |
N |
-0.052 |
|
|
|
| 3 |
C |
-0.391 |
|
|
|
| 4 |
C |
-0.391 |
|
|
|
| 5 |
H |
0.163 |
|
|
|
| 6 |
H |
0.163 |
|
|
|
| 7 |
H |
0.140 |
|
|
|
| 8 |
H |
0.140 |
|
|
|
| 9 |
H |
0.140 |
|
|
|
| 10 |
H |
0.140 |
|
|
|
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 |
3.415 |
3.415 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.534 |
0.000 |
0.000 |
| y |
0.000 |
-23.664 |
0.000 |
| z |
0.000 |
0.000 |
-29.433 |
|
| Traceless |
| | x | y | z |
| x |
2.015 |
0.000 |
0.000 |
| y |
0.000 |
3.320 |
0.000 |
| z |
0.000 |
0.000 |
-5.334 |
|
| Polar |
| 3z2-r2 | -10.668 |
| x2-y2 | -0.870 |
| 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 |
4.579 |
0.000 |
0.000 |
| y |
0.000 |
7.601 |
0.000 |
| z |
0.000 |
0.000 |
5.484 |
<r2> (average value of r
2) Å
2
| <r2> |
79.194 |
| (<r2>)1/2 |
8.899 |