Vibrational Frequencies calculated at BLYP/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' |
3658 |
3630 |
20.54 |
|
|
|
2 |
A' |
3510 |
3483 |
18.67 |
|
|
|
3 |
A' |
3341 |
3315 |
6.65 |
|
|
|
4 |
A' |
2957 |
2935 |
88.30 |
|
|
|
5 |
A' |
1683 |
1670 |
252.67 |
|
|
|
6 |
A' |
1614 |
1601 |
17.55 |
|
|
|
7 |
A' |
1363 |
1352 |
51.47 |
|
|
|
8 |
A' |
1311 |
1301 |
26.40 |
|
|
|
9 |
A' |
1082 |
1074 |
116.37 |
|
|
|
10 |
A' |
1044 |
1036 |
36.14 |
|
|
|
11 |
A' |
531 |
527 |
21.02 |
|
|
|
12 |
A" |
1021 |
1013 |
0.15 |
|
|
|
13 |
A" |
784 |
778 |
41.26 |
|
|
|
14 |
A" |
585 |
581 |
220.69 |
|
|
|
15 |
A" |
320 |
318 |
190.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12401.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 12307.1 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.190 |
|
|
|
2 |
N |
-0.629 |
|
|
|
3 |
N |
-0.485 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.303 |
|
|
|
7 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.467 |
1.131 |
0.000 |
2.714 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.836 |
3.329 |
0.000 |
y |
3.329 |
-15.777 |
0.000 |
z |
0.000 |
0.000 |
-20.471 |
|
Traceless |
| x | y | z |
x |
2.288 |
3.329 |
0.000 |
y |
3.329 |
2.376 |
0.000 |
z |
0.000 |
0.000 |
-4.664 |
|
Polar |
3z2-r2 | -9.328 |
x2-y2 | -0.059 |
xy | 3.329 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.736 |
0.379 |
0.000 |
y |
0.379 |
3.794 |
0.000 |
z |
0.000 |
0.000 |
1.330 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |