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' |
3604 |
3604 |
104.78 |
|
|
|
2 |
A' |
3343 |
3343 |
2.27 |
|
|
|
3 |
A' |
1427 |
1427 |
42.76 |
|
|
|
4 |
A' |
1356 |
1356 |
4.88 |
|
|
|
5 |
A' |
1208 |
1208 |
10.64 |
|
|
|
6 |
A' |
1135 |
1135 |
11.75 |
|
|
|
7 |
A' |
1022 |
1022 |
0.02 |
|
|
|
8 |
A' |
1000 |
1000 |
6.49 |
|
|
|
9 |
A' |
956 |
956 |
8.29 |
|
|
|
10 |
A' |
834 |
834 |
15.62 |
|
|
|
11 |
A' |
735 |
735 |
11.13 |
|
|
|
12 |
A" |
916 |
916 |
17.27 |
|
|
|
13 |
A" |
677 |
677 |
14.03 |
|
|
|
14 |
A" |
672 |
672 |
49.30 |
|
|
|
15 |
A" |
616 |
616 |
97.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9750.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9750.6 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 |
0.319 |
|
|
|
2 |
N |
-0.529 |
|
|
|
3 |
N |
-0.029 |
|
|
|
4 |
N |
-0.076 |
|
|
|
5 |
N |
-0.329 |
|
|
|
6 |
H |
0.274 |
|
|
|
7 |
H |
0.372 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.417 |
4.905 |
0.000 |
5.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.264 |
2.018 |
0.000 |
y |
2.018 |
-26.592 |
0.000 |
z |
0.000 |
0.000 |
-28.687 |
|
Traceless |
| x | y | z |
x |
-1.625 |
2.018 |
0.000 |
y |
2.018 |
2.384 |
0.000 |
z |
0.000 |
0.000 |
-0.759 |
|
Polar |
3z2-r2 | -1.518 |
x2-y2 | -2.672 |
xy | 2.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.209 |
0.208 |
0.000 |
y |
0.208 |
5.172 |
0.000 |
z |
0.000 |
0.000 |
1.665 |
<r2> (average value of r
2) Å
2
<r2> |
74.303 |
(<r2>)1/2 |
8.620 |