Vibrational Frequencies calculated at HF/cc-pVDZ
| 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 |
3659 |
3323 |
12.93 |
|
|
|
| 2 |
A1 |
1754 |
1593 |
82.19 |
|
|
|
| 3 |
A1 |
1512 |
1373 |
35.92 |
|
|
|
| 4 |
B1 |
708 |
642 |
199.96 |
|
|
|
| 5 |
B2 |
3764 |
3418 |
33.62 |
|
|
|
| 6 |
B2 |
1112 |
1010 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6254.3 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 5678.9 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.145 |
|
|
|
| 2 |
N |
-0.114 |
|
|
|
| 3 |
H |
0.130 |
|
|
|
| 4 |
H |
0.130 |
|
|
|
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 |
3.613 |
3.613 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.728 |
0.000 |
0.000 |
| y |
0.000 |
-10.912 |
0.000 |
| z |
0.000 |
0.000 |
-13.943 |
|
| Traceless |
| | x | y | z |
| x |
-0.301 |
0.000 |
0.000 |
| y |
0.000 |
2.423 |
0.000 |
| z |
0.000 |
0.000 |
-2.123 |
|
| Polar |
| 3z2-r2 | -4.246 |
| x2-y2 | -1.816 |
| 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 |
1.596 |
0.000 |
0.000 |
| y |
0.000 |
2.237 |
0.000 |
| z |
0.000 |
0.000 |
3.090 |
<r2> (average value of r
2) Å
2
| <r2> |
16.945 |
| (<r2>)1/2 |
4.116 |