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 |
A1 |
3112 |
2947 |
45.76 |
|
|
|
| 2 |
A1 |
2989 |
2830 |
150.86 |
|
|
|
| 3 |
A1 |
1533 |
1452 |
23.84 |
|
|
|
| 4 |
A1 |
1510 |
1430 |
0.04 |
|
|
|
| 5 |
A1 |
1225 |
1160 |
20.43 |
|
|
|
| 6 |
A1 |
874 |
828 |
21.87 |
|
|
|
| 7 |
A1 |
370 |
350 |
8.17 |
|
|
|
| 8 |
A2 |
3155 |
2988 |
0.00 |
|
|
|
| 9 |
A2 |
1516 |
1436 |
0.00 |
|
|
|
| 10 |
A2 |
1078 |
1021 |
0.00 |
|
|
|
| 11 |
A2 |
231 |
219 |
0.00 |
|
|
|
| 12 |
E |
3158 |
2991 |
37.62 |
|
|
|
| 12 |
E |
3158 |
2991 |
37.74 |
|
|
|
| 13 |
E |
3109 |
2944 |
27.65 |
|
|
|
| 13 |
E |
3109 |
2944 |
27.19 |
|
|
|
| 14 |
E |
2979 |
2821 |
38.08 |
|
|
|
| 14 |
E |
2979 |
2821 |
38.04 |
|
|
|
| 15 |
E |
1540 |
1459 |
8.03 |
|
|
|
| 15 |
E |
1540 |
1459 |
8.10 |
|
|
|
| 16 |
E |
1510 |
1430 |
9.42 |
|
|
|
| 16 |
E |
1510 |
1430 |
9.46 |
|
|
|
| 17 |
E |
1464 |
1386 |
1.48 |
|
|
|
| 17 |
E |
1464 |
1386 |
1.52 |
|
|
|
| 18 |
E |
1339 |
1268 |
17.57 |
|
|
|
| 18 |
E |
1339 |
1268 |
17.50 |
|
|
|
| 19 |
E |
1134 |
1074 |
10.77 |
|
|
|
| 19 |
E |
1134 |
1074 |
10.57 |
|
|
|
| 20 |
E |
1089 |
1032 |
15.60 |
|
|
|
| 20 |
E |
1089 |
1032 |
15.76 |
|
|
|
| 21 |
E |
431 |
408 |
0.03 |
|
|
|
| 21 |
E |
431 |
408 |
0.03 |
|
|
|
| 22 |
E |
267 |
253 |
0.71 |
|
|
|
| 22 |
E |
267 |
253 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26817.4 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 25396.1 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 |
-0.407 |
|
|
|
| 2 |
C |
-0.319 |
|
|
|
| 3 |
C |
-0.319 |
|
|
|
| 4 |
C |
-0.319 |
|
|
|
| 5 |
H |
0.126 |
|
|
|
| 6 |
H |
0.126 |
|
|
|
| 7 |
H |
0.126 |
|
|
|
| 8 |
H |
0.164 |
|
|
|
| 9 |
H |
0.164 |
|
|
|
| 10 |
H |
0.164 |
|
|
|
| 11 |
H |
0.164 |
|
|
|
| 12 |
H |
0.164 |
|
|
|
| 13 |
H |
0.164 |
|
|
|
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 |
-0.664 |
0.664 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.010 |
0.000 |
0.000 |
| y |
0.000 |
-26.010 |
0.000 |
| z |
0.000 |
0.000 |
-29.638 |
|
| Traceless |
| | x | y | z |
| x |
1.814 |
0.000 |
0.000 |
| y |
0.000 |
1.814 |
0.000 |
| z |
0.000 |
0.000 |
-3.628 |
|
| Polar |
| 3z2-r2 | -7.255 |
| 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 |
6.314 |
0.000 |
0.000 |
| y |
0.000 |
6.297 |
0.005 |
| z |
0.000 |
0.005 |
5.375 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |