Vibrational Frequencies calculated at B2PLYP/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' |
3287 |
3287 |
17.08 |
|
|
|
2 |
A' |
3170 |
3170 |
36.39 |
|
|
|
3 |
A' |
3054 |
3054 |
45.47 |
|
|
|
4 |
A' |
1688 |
1688 |
4.88 |
|
|
|
5 |
A' |
1529 |
1529 |
1.00 |
|
|
|
6 |
A' |
1380 |
1380 |
63.83 |
|
|
|
7 |
A' |
1108 |
1108 |
51.19 |
|
|
|
8 |
A" |
1193 |
1193 |
53.58 |
|
|
|
9 |
A" |
1117 |
1117 |
19.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8762.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8762.9 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.136 |
|
|
|
2 |
N |
-0.483 |
|
|
|
3 |
H |
0.163 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.535 |
1.254 |
0.000 |
1.982 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.683 |
2.140 |
0.000 |
y |
2.140 |
-12.591 |
0.000 |
z |
0.000 |
0.000 |
-13.346 |
|
Traceless |
| x | y | z |
x |
1.286 |
2.140 |
0.000 |
y |
2.140 |
-0.077 |
0.000 |
z |
0.000 |
0.000 |
-1.209 |
|
Polar |
3z2-r2 | -2.418 |
x2-y2 | 0.908 |
xy | 2.140 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.320 |
0.334 |
0.000 |
y |
0.334 |
3.401 |
0.000 |
z |
0.000 |
0.000 |
0.872 |
<r2> (average value of r
2) Å
2
<r2> |
19.796 |
(<r2>)1/2 |
4.449 |