Vibrational Frequencies calculated at ROHF/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 |
A1 |
3697 |
3164 |
7.54 |
|
|
|
2 |
A1 |
1824 |
1561 |
74.29 |
|
|
|
3 |
A1 |
1512 |
1294 |
46.62 |
|
|
|
4 |
B1 |
750 |
642 |
242.46 |
|
|
|
5 |
B2 |
3792 |
3244 |
19.91 |
|
|
|
6 |
B2 |
1149 |
983 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6362.1 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 5443.4 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 ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.036 |
|
|
|
2 |
N |
-0.697 |
|
|
|
3 |
H |
0.367 |
|
|
|
4 |
H |
0.367 |
|
|
|
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 |
3.641 |
3.641 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.023 |
0.000 |
0.000 |
y |
0.000 |
-10.924 |
0.000 |
z |
0.000 |
0.000 |
-13.949 |
|
Traceless |
| x | y | z |
x |
-0.586 |
0.000 |
0.000 |
y |
0.000 |
2.562 |
0.000 |
z |
0.000 |
0.000 |
-1.975 |
|
Polar |
3z2-r2 | -3.951 |
x2-y2 | -2.099 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
16.940 |
(<r2>)1/2 |
4.116 |