Vibrational Frequencies calculated at M06-2X/TZVP
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' |
3475 |
3288 |
0.84 |
|
|
|
2 |
A' |
3165 |
2995 |
26.76 |
|
|
|
3 |
A' |
3066 |
2901 |
33.72 |
|
|
|
4 |
A' |
1756 |
1661 |
26.67 |
|
|
|
5 |
A' |
1513 |
1432 |
6.86 |
|
|
|
6 |
A' |
1376 |
1302 |
31.59 |
|
|
|
7 |
A' |
1081 |
1023 |
37.59 |
|
|
|
8 |
A" |
1178 |
1115 |
52.35 |
|
|
|
9 |
A" |
1129 |
1069 |
15.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8869.5 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 8392.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.115 |
|
|
|
2 |
N |
-0.294 |
|
|
|
3 |
H |
0.095 |
|
|
|
4 |
H |
0.124 |
|
|
|
5 |
H |
0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.524 |
1.526 |
0.000 |
2.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.701 |
2.120 |
0.000 |
y |
2.120 |
-12.858 |
0.000 |
z |
0.000 |
0.000 |
-13.675 |
|
Traceless |
| x | y | z |
x |
1.566 |
2.120 |
0.000 |
y |
2.120 |
-0.170 |
0.000 |
z |
0.000 |
0.000 |
-1.396 |
|
Polar |
3z2-r2 | -2.791 |
x2-y2 | 1.157 |
xy | 2.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.750 |
0.194 |
0.000 |
y |
0.194 |
4.045 |
0.000 |
z |
0.000 |
0.000 |
1.775 |
<r2> (average value of r
2) Å
2
<r2> |
19.561 |
(<r2>)1/2 |
4.423 |