Vibrational Frequencies calculated at PBEPBEultrafine/6-311+G(3df,2p)
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 |
3467 |
3467 |
0.30 |
|
|
|
2 |
A |
3377 |
3377 |
6.12 |
|
|
|
3 |
A |
2949 |
2949 |
23.42 |
|
|
|
4 |
A |
1583 |
1583 |
51.93 |
|
|
|
5 |
A |
1301 |
1301 |
0.75 |
|
|
|
6 |
A |
889 |
889 |
13.41 |
|
|
|
7 |
A |
811 |
811 |
5.71 |
|
|
|
8 |
A |
542 |
542 |
10.58 |
|
|
|
9 |
A |
299 |
299 |
50.86 |
|
|
|
10 |
E |
3467 |
3467 |
0.82 |
|
|
|
10 |
E |
3467 |
3467 |
0.82 |
|
|
|
11 |
E |
3381 |
3381 |
2.02 |
|
|
|
11 |
E |
3381 |
3381 |
2.02 |
|
|
|
12 |
E |
1593 |
1593 |
25.30 |
|
|
|
12 |
E |
1593 |
1593 |
25.30 |
|
|
|
13 |
E |
1358 |
1358 |
18.30 |
|
|
|
13 |
E |
1358 |
1358 |
18.30 |
|
|
|
14 |
E |
1173 |
1173 |
42.79 |
|
|
|
14 |
E |
1173 |
1173 |
42.78 |
|
|
|
15 |
E |
999 |
999 |
43.47 |
|
|
|
15 |
E |
999 |
999 |
43.48 |
|
|
|
16 |
E |
839 |
839 |
207.63 |
|
|
|
16 |
E |
839 |
839 |
207.62 |
|
|
|
17 |
E |
425 |
425 |
35.82 |
|
|
|
17 |
E |
425 |
425 |
35.82 |
|
|
|
18 |
E |
243 |
243 |
19.33 |
|
|
|
18 |
E |
243 |
243 |
19.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21086.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21086.0 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.302 |
|
|
|
2 |
H |
0.080 |
|
|
|
3 |
N |
-0.820 |
|
|
|
4 |
N |
-0.820 |
|
|
|
5 |
N |
-0.820 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.167 |
|
|
|
11 |
H |
0.167 |
|
|
|
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 |
-1.556 |
1.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.377 |
0.000 |
0.000 |
y |
0.000 |
-28.377 |
0.000 |
z |
0.000 |
0.000 |
-23.226 |
|
Traceless |
| x | y | z |
x |
-2.575 |
0.000 |
0.000 |
y |
0.000 |
-2.575 |
0.000 |
z |
0.000 |
0.000 |
5.150 |
|
Polar |
3z2-r2 | 10.301 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.373 |
0.001 |
-0.000 |
y |
0.001 |
7.373 |
-0.000 |
z |
-0.000 |
-0.000 |
6.431 |
<r2> (average value of r
2) Å
2
<r2> |
83.479 |
(<r2>)1/2 |
9.137 |