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 |
3873 |
3720 |
17.77 |
|
|
|
| 2 |
A |
3624 |
3481 |
1.67 |
|
|
|
| 3 |
A |
3537 |
3397 |
0.37 |
|
|
|
| 4 |
A |
3122 |
2998 |
32.48 |
|
|
|
| 5 |
A |
3035 |
2915 |
67.65 |
|
|
|
| 6 |
A |
1674 |
1608 |
29.99 |
|
|
|
| 7 |
A |
1504 |
1444 |
0.11 |
|
|
|
| 8 |
A |
1433 |
1377 |
41.06 |
|
|
|
| 9 |
A |
1394 |
1338 |
1.19 |
|
|
|
| 10 |
A |
1380 |
1325 |
3.61 |
|
|
|
| 11 |
A |
1179 |
1132 |
33.98 |
|
|
|
| 12 |
A |
1122 |
1077 |
30.15 |
|
|
|
| 13 |
A |
1034 |
993 |
229.73 |
|
|
|
| 14 |
A |
918 |
882 |
2.84 |
|
|
|
| 15 |
A |
827 |
794 |
164.04 |
|
|
|
| 16 |
A |
484 |
465 |
55.36 |
|
|
|
| 17 |
A |
423 |
406 |
104.46 |
|
|
|
| 18 |
A |
306 |
294 |
70.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15434.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 14823.1 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.473 |
|
|
|
| 2 |
C |
0.026 |
|
|
|
| 3 |
O |
-0.396 |
|
|
|
| 4 |
H |
0.198 |
|
|
|
| 5 |
H |
0.188 |
|
|
|
| 6 |
H |
0.113 |
|
|
|
| 7 |
H |
0.128 |
|
|
|
| 8 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.361 |
-1.168 |
1.273 |
1.764 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.414 |
-1.435 |
-1.885 |
| y |
-1.435 |
-17.035 |
-1.382 |
| z |
-1.885 |
-1.382 |
-16.584 |
|
| Traceless |
| | x | y | z |
| x |
-6.604 |
-1.435 |
-1.885 |
| y |
-1.435 |
2.964 |
-1.382 |
| z |
-1.885 |
-1.382 |
3.640 |
|
| Polar |
| 3z2-r2 | 7.281 |
| x2-y2 | -6.378 |
| xy | -1.435 |
| xz | -1.885 |
| yz | -1.382 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.768 |
-0.079 |
-0.095 |
| y |
-0.079 |
3.536 |
-0.157 |
| z |
-0.095 |
-0.157 |
3.504 |
<r2> (average value of r
2) Å
2
| <r2> |
49.331 |
| (<r2>)1/2 |
7.024 |