Vibrational Frequencies calculated at BLYP/aug-cc-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' |
3379 |
3368 |
36.55 |
135.52 |
0.27 |
0.42 |
2 |
A' |
2157 |
2150 |
322.30 |
19.55 |
0.40 |
0.57 |
3 |
A' |
1250 |
1245 |
10.30 |
33.28 |
0.19 |
0.31 |
4 |
A' |
1136 |
1133 |
193.98 |
1.73 |
0.16 |
0.27 |
5 |
A' |
522 |
520 |
12.31 |
0.37 |
0.22 |
0.36 |
6 |
A" |
581 |
579 |
1.70 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4512.6 cm
-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 4497.3 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 BLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.600 |
|
|
|
2 |
N |
0.965 |
|
|
|
3 |
N |
-0.544 |
|
|
|
4 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.675 |
-0.749 |
0.000 |
1.835 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.848 |
-1.566 |
0.000 |
y |
-1.566 |
-19.917 |
0.000 |
z |
0.000 |
0.000 |
-17.465 |
|
Traceless |
| x | y | z |
x |
3.843 |
-1.566 |
0.000 |
y |
-1.566 |
-3.761 |
0.000 |
z |
0.000 |
0.000 |
-0.082 |
|
Polar |
3z2-r2 | -0.164 |
x2-y2 | 5.070 |
xy | -1.566 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.021 |
-0.974 |
0.000 |
y |
-0.974 |
6.223 |
0.000 |
z |
0.000 |
0.000 |
2.633 |
<r2> (average value of r
2) Å
2
<r2> |
34.135 |
(<r2>)1/2 |
5.843 |