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 |
A' |
3153 |
3012 |
5.37 |
|
|
|
2 |
A' |
3124 |
2984 |
1.20 |
|
|
|
3 |
A' |
2017 |
1927 |
301.51 |
|
|
|
4 |
A' |
1511 |
1444 |
2.63 |
|
|
|
5 |
A' |
1251 |
1195 |
10.07 |
|
|
|
6 |
A' |
910 |
869 |
390.47 |
|
|
|
7 |
A' |
780 |
745 |
73.71 |
|
|
|
8 |
A' |
510 |
487 |
39.70 |
|
|
|
9 |
A" |
3263 |
3117 |
0.31 |
|
|
|
10 |
A" |
1156 |
1104 |
6.97 |
|
|
|
11 |
A" |
983 |
939 |
11.53 |
|
|
|
12 |
A" |
364 |
348 |
3.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9511.7 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9084.6 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 M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
N |
0.052 |
|
|
|
3 |
C |
-0.230 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.381 |
-1.182 |
0.000 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.274 |
2.720 |
0.000 |
y |
2.720 |
-16.906 |
0.000 |
z |
0.000 |
0.000 |
-17.321 |
|
Traceless |
| x | y | z |
x |
-3.161 |
2.720 |
0.000 |
y |
2.720 |
1.891 |
0.000 |
z |
0.000 |
0.000 |
1.269 |
|
Polar |
3z2-r2 | 2.539 |
x2-y2 | -3.368 |
xy | 2.720 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.244 |
-0.491 |
0.000 |
y |
-0.491 |
9.487 |
0.000 |
z |
0.000 |
0.000 |
3.196 |
<r2> (average value of r
2) Å
2
<r2> |
41.754 |
(<r2>)1/2 |
6.462 |