Vibrational Frequencies calculated at wB97X-D/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 |
A |
3608 |
3451 |
0.04 |
|
|
|
2 |
A |
3508 |
3356 |
1.85 |
|
|
|
3 |
A |
1707 |
1633 |
13.67 |
|
|
|
4 |
A |
1348 |
1289 |
3.44 |
|
|
|
5 |
A |
1154 |
1104 |
8.46 |
|
|
|
6 |
A |
841 |
805 |
87.44 |
|
|
|
7 |
A |
451 |
431 |
42.01 |
|
|
|
8 |
B |
3613 |
3456 |
0.71 |
|
|
|
9 |
B |
3497 |
3345 |
18.01 |
|
|
|
10 |
B |
1689 |
1616 |
16.42 |
|
|
|
11 |
B |
1317 |
1260 |
5.51 |
|
|
|
12 |
B |
991 |
948 |
159.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11861.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 11345.7 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.419 |
|
|
|
2 |
N |
-0.419 |
|
|
|
3 |
H |
0.199 |
|
|
|
4 |
H |
0.199 |
|
|
|
5 |
H |
0.221 |
|
|
|
6 |
H |
0.221 |
|
|
|
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 |
2.076 |
2.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.108 |
2.648 |
0.000 |
y |
2.648 |
-12.588 |
0.000 |
z |
0.000 |
0.000 |
-12.764 |
|
Traceless |
| x | y | z |
x |
0.568 |
2.648 |
0.000 |
y |
2.648 |
-0.152 |
0.000 |
z |
0.000 |
0.000 |
-0.415 |
|
Polar |
3z2-r2 | -0.831 |
x2-y2 | 0.480 |
xy | 2.648 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.245 |
0.242 |
0.000 |
y |
0.242 |
2.844 |
0.000 |
z |
0.000 |
0.000 |
2.214 |
<r2> (average value of r
2) Å
2
<r2> |
22.911 |
(<r2>)1/2 |
4.787 |