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 |
3521 |
3521 |
1.69 |
|
|
|
2 |
A |
3427 |
3427 |
0.03 |
|
|
|
3 |
A |
3061 |
3061 |
0.08 |
|
|
|
4 |
A |
1694 |
1694 |
0.54 |
|
|
|
5 |
A |
1587 |
1587 |
17.86 |
|
|
|
6 |
A |
1290 |
1290 |
0.40 |
|
|
|
7 |
A |
1245 |
1245 |
0.00 |
|
|
|
8 |
A |
1003 |
1003 |
0.32 |
|
|
|
9 |
A |
886 |
886 |
69.70 |
|
|
|
10 |
A |
751 |
751 |
126.45 |
|
|
|
11 |
A |
539 |
539 |
2.08 |
|
|
|
12 |
A |
327 |
327 |
3.33 |
|
|
|
13 |
A |
236 |
236 |
16.59 |
|
|
|
14 |
B |
3520 |
3520 |
5.80 |
|
|
|
15 |
B |
3425 |
3425 |
1.74 |
|
|
|
16 |
B |
3065 |
3065 |
45.63 |
|
|
|
17 |
B |
1593 |
1593 |
49.38 |
|
|
|
18 |
B |
1345 |
1345 |
10.24 |
|
|
|
19 |
B |
1154 |
1154 |
117.46 |
|
|
|
20 |
B |
1086 |
1086 |
1.93 |
|
|
|
21 |
B |
769 |
769 |
59.27 |
|
|
|
22 |
B |
696 |
696 |
303.52 |
|
|
|
23 |
B |
342 |
342 |
39.20 |
|
|
|
24 |
B |
247 |
247 |
84.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18403.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18403.6 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 PBEPBEultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
C |
0.315 |
|
|
|
3 |
N |
-0.776 |
|
|
|
4 |
N |
-0.776 |
|
|
|
5 |
H |
0.101 |
|
|
|
6 |
H |
0.101 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.185 |
|
|
|
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 |
1.921 |
1.921 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.283 |
-1.476 |
0.000 |
y |
-1.476 |
-22.969 |
0.000 |
z |
0.000 |
0.000 |
-29.195 |
|
Traceless |
| x | y | z |
x |
4.799 |
-1.476 |
0.000 |
y |
-1.476 |
2.270 |
0.000 |
z |
0.000 |
0.000 |
-7.069 |
|
Polar |
3z2-r2 | -14.138 |
x2-y2 | 1.686 |
xy | -1.476 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.446 |
-0.056 |
0.000 |
y |
-0.056 |
10.547 |
0.000 |
z |
0.000 |
0.000 |
5.356 |
<r2> (average value of r
2) Å
2
<r2> |
98.799 |
(<r2>)1/2 |
9.940 |