Vibrational Frequencies calculated at wB97X-D/3-21G
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' |
3521 |
3521 |
2.62 |
|
|
|
2 |
A' |
3105 |
3105 |
7.73 |
|
|
|
3 |
A' |
2376 |
2376 |
0.03 |
|
|
|
4 |
A' |
1738 |
1738 |
27.31 |
|
|
|
5 |
A' |
1528 |
1528 |
16.51 |
|
|
|
6 |
A' |
1407 |
1407 |
0.16 |
|
|
|
7 |
A' |
1112 |
1112 |
18.18 |
|
|
|
8 |
A' |
892 |
892 |
34.39 |
|
|
|
9 |
A' |
667 |
667 |
225.43 |
|
|
|
10 |
A' |
612 |
612 |
75.35 |
|
|
|
11 |
A' |
238 |
238 |
10.44 |
|
|
|
12 |
A" |
3627 |
3627 |
6.67 |
|
|
|
13 |
A" |
3151 |
3151 |
2.26 |
|
|
|
14 |
A" |
1414 |
1414 |
0.09 |
|
|
|
15 |
A" |
1252 |
1252 |
0.04 |
|
|
|
16 |
A" |
915 |
915 |
0.41 |
|
|
|
17 |
A" |
455 |
455 |
13.53 |
|
|
|
18 |
A" |
307 |
307 |
63.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14157.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14157.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.685 |
|
|
|
2 |
C |
-0.329 |
|
|
|
3 |
C |
0.318 |
|
|
|
4 |
N |
-0.478 |
|
|
|
5 |
H |
0.304 |
|
|
|
6 |
H |
0.304 |
|
|
|
7 |
H |
0.283 |
|
|
|
8 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.643 |
1.800 |
0.000 |
2.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.406 |
6.928 |
0.000 |
y |
6.928 |
-29.370 |
0.000 |
z |
0.000 |
0.000 |
-21.107 |
|
Traceless |
| x | y | z |
x |
-0.168 |
6.928 |
0.000 |
y |
6.928 |
-6.113 |
0.000 |
z |
0.000 |
0.000 |
6.281 |
|
Polar |
3z2-r2 | 12.562 |
x2-y2 | 3.963 |
xy | 6.928 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.127 |
-0.845 |
0.000 |
y |
-0.845 |
4.312 |
0.000 |
z |
0.000 |
0.000 |
3.148 |
<r2> (average value of r
2) Å
2
<r2> |
83.223 |
(<r2>)1/2 |
9.123 |