Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3631 |
3571 |
26.00 |
|
|
|
2 |
A |
3502 |
3444 |
27.84 |
|
|
|
3 |
A |
3196 |
3144 |
3.43 |
|
|
|
4 |
A |
3106 |
3055 |
7.87 |
|
|
|
5 |
A |
3087 |
3036 |
16.18 |
|
|
|
6 |
A |
1747 |
1718 |
187.25 |
|
|
|
7 |
A |
1659 |
1632 |
25.87 |
|
|
|
8 |
A |
1592 |
1566 |
103.58 |
|
|
|
9 |
A |
1406 |
1383 |
77.59 |
|
|
|
10 |
A |
1330 |
1308 |
40.01 |
|
|
|
11 |
A |
1259 |
1238 |
70.79 |
|
|
|
12 |
A |
1087 |
1069 |
3.36 |
|
|
|
13 |
A |
1008 |
992 |
2.95 |
|
|
|
14 |
A |
987 |
970 |
27.76 |
|
|
|
15 |
A |
938 |
922 |
15.52 |
|
|
|
16 |
A |
801 |
788 |
6.93 |
|
|
|
17 |
A |
785 |
772 |
20.21 |
|
|
|
18 |
A |
610 |
600 |
14.65 |
|
|
|
19 |
A |
590 |
580 |
4.83 |
|
|
|
20 |
A |
457 |
449 |
9.98 |
|
|
|
21 |
A |
449 |
441 |
8.52 |
|
|
|
22 |
A |
268 |
263 |
6.88 |
|
|
|
23 |
A |
215 |
211 |
220.24 |
|
|
|
24 |
A |
119 |
117 |
18.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16912.6 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 16633.5 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.138 |
|
|
|
2 |
C |
0.528 |
|
|
|
3 |
N |
-0.733 |
|
|
|
4 |
O |
-0.478 |
|
|
|
5 |
C |
-0.328 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.340 |
|
|
|
8 |
H |
0.331 |
|
|
|
9 |
H |
0.187 |
|
|
|
10 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.544 |
-3.349 |
0.448 |
3.423 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.671 |
2.816 |
-0.929 |
y |
2.816 |
-29.531 |
-0.463 |
z |
-0.929 |
-0.463 |
-31.335 |
|
Traceless |
| x | y | z |
x |
8.762 |
2.816 |
-0.929 |
y |
2.816 |
-3.028 |
-0.463 |
z |
-0.929 |
-0.463 |
-5.734 |
|
Polar |
3z2-r2 | -11.469 |
x2-y2 | 7.860 |
xy | 2.816 |
xz | -0.929 |
yz | -0.463 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.069 |
0.777 |
0.009 |
y |
0.777 |
6.619 |
0.024 |
z |
0.009 |
0.024 |
2.511 |
<r2> (average value of r
2) Å
2
<r2> |
116.273 |
(<r2>)1/2 |
10.783 |