Vibrational Frequencies calculated at HF/Sadlej_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' |
3735 |
3410 |
0.45 |
|
|
|
| 2 |
A' |
3208 |
2929 |
46.02 |
|
|
|
| 3 |
A' |
3129 |
2857 |
86.67 |
|
|
|
| 4 |
A' |
1792 |
1636 |
26.40 |
|
|
|
| 5 |
A' |
1602 |
1463 |
5.84 |
|
|
|
| 6 |
A' |
1571 |
1434 |
3.04 |
|
|
|
| 7 |
A' |
1260 |
1151 |
12.71 |
|
|
|
| 8 |
A' |
1144 |
1044 |
23.02 |
|
|
|
| 9 |
A' |
913 |
834 |
143.67 |
|
|
|
| 10 |
A" |
3817 |
3485 |
3.11 |
|
|
|
| 11 |
A" |
3244 |
2962 |
41.58 |
|
|
|
| 12 |
A" |
1619 |
1478 |
3.62 |
|
|
|
| 13 |
A" |
1449 |
1323 |
0.01 |
|
|
|
| 14 |
A" |
1036 |
946 |
0.03 |
|
|
|
| 15 |
A" |
326 |
297 |
34.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14922.5 cm
-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 13624.2 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 HF/Sadlej_pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
2.470 |
|
|
|
| 2 |
N |
0.033 |
|
|
|
| 3 |
H |
-0.522 |
|
|
|
| 4 |
H |
-0.596 |
|
|
|
| 5 |
H |
-0.596 |
|
|
|
| 6 |
H |
-0.394 |
|
|
|
| 7 |
H |
-0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.319 |
0.370 |
0.000 |
1.370 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.070 |
2.155 |
0.000 |
| y |
2.155 |
-14.429 |
0.000 |
| z |
0.000 |
0.000 |
-12.614 |
|
| Traceless |
| | x | y | z |
| x |
-1.548 |
2.155 |
0.000 |
| y |
2.155 |
-0.587 |
0.000 |
| z |
0.000 |
0.000 |
2.135 |
|
| Polar |
| 3z2-r2 | 4.270 |
| x2-y2 | -0.641 |
| xy | 2.155 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.368 |
0.014 |
0.000 |
| y |
0.014 |
3.869 |
0.000 |
| z |
0.000 |
0.000 |
3.366 |
<r2> (average value of r
2) Å
2
| <r2> |
26.541 |
| (<r2>)1/2 |
5.152 |