Vibrational Frequencies calculated at M06-2X/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 |
3533 |
3346 |
0.42 |
|
|
|
| 2 |
A |
3161 |
2993 |
2.56 |
|
|
|
| 3 |
A |
3116 |
2951 |
9.52 |
|
|
|
| 4 |
A |
3045 |
2883 |
91.55 |
|
|
|
| 5 |
A |
1567 |
1484 |
2.53 |
|
|
|
| 6 |
A |
1550 |
1468 |
0.72 |
|
|
|
| 7 |
A |
1521 |
1441 |
0.06 |
|
|
|
| 8 |
A |
1471 |
1393 |
0.00 |
|
|
|
| 9 |
A |
1292 |
1223 |
16.22 |
|
|
|
| 10 |
A |
1182 |
1120 |
0.39 |
|
|
|
| 11 |
A |
1154 |
1093 |
0.35 |
|
|
|
| 12 |
A |
955 |
904 |
16.92 |
|
|
|
| 13 |
A |
770 |
729 |
159.93 |
|
|
|
| 14 |
A |
344 |
326 |
9.93 |
|
|
|
| 15 |
A |
321 |
304 |
0.26 |
|
|
|
| 16 |
A |
193 |
183 |
0.71 |
|
|
|
| 17 |
B |
3551 |
3363 |
1.66 |
|
|
|
| 18 |
B |
3160 |
2993 |
43.91 |
|
|
|
| 19 |
B |
3116 |
2950 |
64.52 |
|
|
|
| 20 |
B |
3031 |
2871 |
7.17 |
|
|
|
| 21 |
B |
1547 |
1465 |
11.36 |
|
|
|
| 22 |
B |
1517 |
1436 |
15.27 |
|
|
|
| 23 |
B |
1475 |
1397 |
0.31 |
|
|
|
| 24 |
B |
1453 |
1376 |
0.79 |
|
|
|
| 25 |
B |
1191 |
1128 |
4.27 |
|
|
|
| 26 |
B |
1152 |
1091 |
21.70 |
|
|
|
| 27 |
B |
1049 |
993 |
0.52 |
|
|
|
| 28 |
B |
790 |
748 |
37.74 |
|
|
|
| 29 |
B |
513 |
486 |
2.75 |
|
|
|
| 30 |
B |
223 |
211 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24470.6 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 23173.7 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 M06-2X/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.462 |
|
|
|
| 2 |
N |
-0.462 |
|
|
|
| 3 |
C |
-0.336 |
|
|
|
| 4 |
C |
-0.336 |
|
|
|
| 5 |
H |
0.325 |
|
|
|
| 6 |
H |
0.325 |
|
|
|
| 7 |
H |
0.171 |
|
|
|
| 8 |
H |
0.140 |
|
|
|
| 9 |
H |
0.161 |
|
|
|
| 10 |
H |
0.171 |
|
|
|
| 11 |
H |
0.140 |
|
|
|
| 12 |
H |
0.161 |
|
|
|
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 |
1.595 |
1.595 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.757 |
-1.830 |
0.000 |
| y |
-1.830 |
-25.783 |
0.000 |
| z |
0.000 |
0.000 |
-29.504 |
|
| Traceless |
| | x | y | z |
| x |
3.887 |
-1.830 |
0.000 |
| y |
-1.830 |
0.847 |
0.000 |
| z |
0.000 |
0.000 |
-4.735 |
|
| Polar |
| 3z2-r2 | -9.469 |
| x2-y2 | 2.027 |
| xy | -1.830 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.056 |
-0.235 |
0.000 |
| y |
-0.235 |
6.282 |
0.000 |
| z |
0.000 |
0.000 |
4.938 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |