Vibrational Frequencies calculated at B3LYP/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 |
3523 |
3383 |
2.44 |
|
|
|
2 |
A |
3428 |
3292 |
8.52 |
|
|
|
3 |
A |
3064 |
2942 |
38.04 |
|
|
|
4 |
A |
1680 |
1613 |
48.44 |
|
|
|
5 |
A |
1378 |
1323 |
1.17 |
|
|
|
6 |
A |
954 |
916 |
11.73 |
|
|
|
7 |
A |
874 |
839 |
0.40 |
|
|
|
8 |
A |
557 |
535 |
21.32 |
|
|
|
9 |
A |
314 |
301 |
76.57 |
|
|
|
10 |
E |
3522 |
3383 |
0.48 |
|
|
|
10 |
E |
3522 |
3383 |
0.48 |
|
|
|
11 |
E |
3430 |
3294 |
1.36 |
|
|
|
11 |
E |
3430 |
3294 |
1.36 |
|
|
|
12 |
E |
1692 |
1625 |
20.31 |
|
|
|
12 |
E |
1692 |
1625 |
20.31 |
|
|
|
13 |
E |
1435 |
1378 |
28.50 |
|
|
|
13 |
E |
1435 |
1378 |
28.50 |
|
|
|
14 |
E |
1231 |
1182 |
56.22 |
|
|
|
14 |
E |
1231 |
1182 |
56.22 |
|
|
|
15 |
E |
1053 |
1011 |
54.32 |
|
|
|
15 |
E |
1053 |
1011 |
54.32 |
|
|
|
16 |
E |
923 |
886 |
232.45 |
|
|
|
16 |
E |
923 |
886 |
232.45 |
|
|
|
17 |
E |
442 |
424 |
36.86 |
|
|
|
17 |
E |
442 |
424 |
36.86 |
|
|
|
18 |
E |
289 |
278 |
21.34 |
|
|
|
18 |
E |
289 |
278 |
21.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21903.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 21033.5 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.189 |
|
|
|
2 |
H |
0.150 |
|
|
|
3 |
N |
-0.691 |
|
|
|
4 |
N |
-0.691 |
|
|
|
5 |
N |
-0.691 |
|
|
|
6 |
H |
0.303 |
|
|
|
7 |
H |
0.303 |
|
|
|
8 |
H |
0.303 |
|
|
|
9 |
H |
0.275 |
|
|
|
10 |
H |
0.275 |
|
|
|
11 |
H |
0.275 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.750 |
1.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
82.470 |
(<r2>)1/2 |
9.081 |