Vibrational Frequencies calculated at M06-2X/cc-pVTZ
| 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 |
3081 |
2943 |
36.55 |
|
|
|
| 2 |
A1 |
2958 |
2825 |
155.44 |
|
|
|
| 3 |
A1 |
1505 |
1437 |
28.13 |
|
|
|
| 4 |
A1 |
1485 |
1419 |
0.42 |
|
|
|
| 5 |
A1 |
1212 |
1158 |
25.26 |
|
|
|
| 6 |
A1 |
866 |
827 |
22.59 |
|
|
|
| 7 |
A1 |
368 |
352 |
7.69 |
|
|
|
| 8 |
A2 |
3121 |
2981 |
0.00 |
|
|
|
| 9 |
A2 |
1490 |
1423 |
0.00 |
|
|
|
| 10 |
A2 |
1070 |
1022 |
0.00 |
|
|
|
| 11 |
A2 |
214 |
204 |
0.00 |
|
|
|
| 12 |
E |
3124 |
2984 |
31.18 |
|
|
|
| 12 |
E |
3124 |
2984 |
31.45 |
|
|
|
| 13 |
E |
3078 |
2940 |
25.33 |
|
|
|
| 13 |
E |
3078 |
2940 |
25.93 |
|
|
|
| 14 |
E |
2951 |
2818 |
37.93 |
|
|
|
| 14 |
E |
2951 |
2818 |
37.88 |
|
|
|
| 15 |
E |
1515 |
1447 |
10.68 |
|
|
|
| 15 |
E |
1515 |
1447 |
10.74 |
|
|
|
| 16 |
E |
1484 |
1417 |
7.24 |
|
|
|
| 16 |
E |
1484 |
1417 |
7.27 |
|
|
|
| 17 |
E |
1440 |
1376 |
0.81 |
|
|
|
| 17 |
E |
1440 |
1376 |
0.79 |
|
|
|
| 18 |
E |
1324 |
1265 |
16.21 |
|
|
|
| 18 |
E |
1324 |
1265 |
16.26 |
|
|
|
| 19 |
E |
1123 |
1072 |
9.34 |
|
|
|
| 19 |
E |
1123 |
1072 |
9.15 |
|
|
|
| 20 |
E |
1079 |
1030 |
16.43 |
|
|
|
| 20 |
E |
1079 |
1030 |
16.45 |
|
|
|
| 21 |
E |
427 |
408 |
0.01 |
|
|
|
| 21 |
E |
427 |
408 |
0.01 |
|
|
|
| 22 |
E |
262 |
250 |
0.59 |
|
|
|
| 22 |
E |
262 |
250 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26491.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 25302.0 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 M06-2X/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.168 |
|
|
|
| 2 |
C |
-0.248 |
|
|
|
| 3 |
C |
-0.248 |
|
|
|
| 4 |
C |
-0.248 |
|
|
|
| 5 |
H |
0.078 |
|
|
|
| 6 |
H |
0.078 |
|
|
|
| 7 |
H |
0.078 |
|
|
|
| 8 |
H |
0.113 |
|
|
|
| 9 |
H |
0.113 |
|
|
|
| 10 |
H |
0.113 |
|
|
|
| 11 |
H |
0.113 |
|
|
|
| 12 |
H |
0.113 |
|
|
|
| 13 |
H |
0.113 |
|
|
|
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 |
-0.555 |
0.555 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.399 |
0.000 |
0.000 |
| y |
0.000 |
-26.399 |
0.000 |
| z |
0.000 |
0.000 |
-29.979 |
|
| Traceless |
| | x | y | z |
| x |
1.790 |
0.000 |
0.000 |
| y |
0.000 |
1.790 |
0.000 |
| z |
0.000 |
0.000 |
-3.580 |
|
| Polar |
| 3z2-r2 | -7.160 |
| 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 |
7.284 |
0.000 |
0.000 |
| y |
0.000 |
7.268 |
0.007 |
| z |
0.000 |
0.007 |
6.348 |
<r2> (average value of r
2) Å
2
| <r2> |
89.584 |
| (<r2>)1/2 |
9.465 |