Vibrational Frequencies calculated at M06-2X/6-31+G**
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' |
3624 |
3451 |
36.82 |
69.67 |
0.69 |
0.82 |
2 |
A' |
3470 |
3304 |
0.26 |
246.09 |
0.23 |
0.37 |
3 |
A' |
2965 |
2823 |
118.75 |
145.21 |
0.58 |
0.74 |
4 |
A' |
1710 |
1628 |
24.23 |
15.90 |
0.64 |
0.78 |
5 |
A' |
1458 |
1388 |
25.62 |
14.13 |
0.28 |
0.44 |
6 |
A' |
1407 |
1340 |
38.97 |
3.53 |
0.51 |
0.68 |
7 |
A' |
1084 |
1032 |
19.97 |
4.84 |
0.59 |
0.74 |
8 |
A" |
1162 |
1106 |
11.81 |
1.14 |
0.75 |
0.86 |
9 |
A" |
842 |
802 |
191.19 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8860.3 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8436.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.167 |
|
|
|
2 |
N |
-0.547 |
|
|
|
3 |
H |
0.076 |
|
|
|
4 |
H |
0.302 |
|
|
|
5 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.467 |
-3.365 |
0.000 |
3.671 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.271 |
-2.384 |
0.000 |
y |
-2.384 |
-13.851 |
0.000 |
z |
0.000 |
0.000 |
-14.217 |
|
Traceless |
| x | y | z |
x |
1.763 |
-2.384 |
0.000 |
y |
-2.384 |
-0.607 |
0.000 |
z |
0.000 |
0.000 |
-1.156 |
|
Polar |
3z2-r2 | -2.312 |
x2-y2 | 1.581 |
xy | -2.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.217 |
-0.050 |
0.000 |
y |
-0.050 |
4.356 |
0.000 |
z |
0.000 |
0.000 |
2.327 |
<r2> (average value of r
2) Å
2
<r2> |
20.084 |
(<r2>)1/2 |
4.482 |