Vibrational Frequencies calculated at B2PLYP/6-31G
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' |
3207 |
3207 |
2.21 |
|
|
|
2 |
A' |
3167 |
3167 |
9.71 |
|
|
|
3 |
A' |
2012 |
2012 |
186.31 |
|
|
|
4 |
A' |
1531 |
1531 |
5.88 |
|
|
|
5 |
A' |
1204 |
1204 |
7.41 |
|
|
|
6 |
A' |
887 |
887 |
437.63 |
|
|
|
7 |
A' |
715 |
715 |
119.02 |
|
|
|
8 |
A' |
478 |
478 |
19.32 |
|
|
|
9 |
A" |
3320 |
3320 |
6.74 |
|
|
|
10 |
A" |
1181 |
1181 |
5.94 |
|
|
|
11 |
A" |
965 |
965 |
8.92 |
|
|
|
12 |
A" |
361 |
361 |
8.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9513.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9513.8 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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.168 |
|
|
|
2 |
N |
-0.278 |
|
|
|
3 |
C |
-0.034 |
|
|
|
4 |
H |
0.162 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.385 |
-0.346 |
0.000 |
1.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.983 |
1.885 |
0.000 |
y |
1.885 |
-15.622 |
0.000 |
z |
0.000 |
0.000 |
-17.147 |
|
Traceless |
| x | y | z |
x |
-4.599 |
1.885 |
0.000 |
y |
1.885 |
3.444 |
0.000 |
z |
0.000 |
0.000 |
1.155 |
|
Polar |
3z2-r2 | 2.310 |
x2-y2 | -5.362 |
xy | 1.885 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.374 |
-1.590 |
0.000 |
y |
-1.590 |
8.568 |
0.000 |
z |
0.000 |
0.000 |
2.415 |
<r2> (average value of r
2) Å
2
<r2> |
42.796 |
(<r2>)1/2 |
6.542 |