Vibrational Frequencies calculated at HF/SDD
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' |
3713 |
3343 |
3.72 |
|
|
|
2 |
A' |
3395 |
3057 |
41.92 |
|
|
|
3 |
A' |
3267 |
2942 |
50.33 |
|
|
|
4 |
A' |
1828 |
1646 |
17.98 |
|
|
|
5 |
A' |
1618 |
1457 |
17.69 |
|
|
|
6 |
A' |
1454 |
1309 |
58.07 |
|
|
|
7 |
A' |
1148 |
1033 |
56.52 |
|
|
|
8 |
A" |
1266 |
1140 |
81.03 |
|
|
|
9 |
A" |
1238 |
1115 |
23.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9462.9 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 8520.4 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.255 |
|
|
|
2 |
N |
-0.361 |
|
|
|
3 |
H |
0.163 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.860 |
1.733 |
0.000 |
2.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.850 |
2.504 |
0.000 |
y |
2.504 |
-12.633 |
0.000 |
z |
0.000 |
0.000 |
-13.909 |
|
Traceless |
| x | y | z |
x |
1.421 |
2.504 |
0.000 |
y |
2.504 |
0.247 |
0.000 |
z |
0.000 |
0.000 |
-1.667 |
|
Polar |
3z2-r2 | -3.335 |
x2-y2 | 0.783 |
xy | 2.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.210 |
0.292 |
0.000 |
y |
0.292 |
3.871 |
0.000 |
z |
0.000 |
0.000 |
1.115 |
<r2> (average value of r
2) Å
2
<r2> |
19.733 |
(<r2>)1/2 |
4.442 |