Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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' |
3599 |
3599 |
30.83 |
70.01 |
0.68 |
0.81 |
2 |
A' |
3459 |
3459 |
1.10 |
235.76 |
0.21 |
0.34 |
3 |
A' |
2963 |
2963 |
81.35 |
131.65 |
0.49 |
0.65 |
4 |
A' |
1690 |
1690 |
25.29 |
12.58 |
0.66 |
0.79 |
5 |
A' |
1459 |
1459 |
17.98 |
12.11 |
0.20 |
0.33 |
6 |
A' |
1396 |
1396 |
16.72 |
4.53 |
0.13 |
0.22 |
7 |
A' |
1077 |
1077 |
20.18 |
5.88 |
0.35 |
0.51 |
8 |
A" |
1161 |
1161 |
11.02 |
0.24 |
0.75 |
0.86 |
9 |
A" |
825 |
825 |
150.12 |
0.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8814.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8814.0 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.065 |
|
|
|
2 |
N |
-0.531 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.210 |
|
|
|
5 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.360 |
-3.218 |
0.000 |
3.494 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.238 |
-2.343 |
0.000 |
y |
-2.343 |
-13.723 |
0.000 |
z |
0.000 |
0.000 |
-14.158 |
|
Traceless |
| x | y | z |
x |
1.703 |
-2.343 |
0.000 |
y |
-2.343 |
-0.525 |
0.000 |
z |
0.000 |
0.000 |
-1.178 |
|
Polar |
3z2-r2 | -2.355 |
x2-y2 | 1.485 |
xy | -2.343 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.488 |
0.032 |
0.000 |
y |
0.032 |
4.542 |
0.000 |
z |
0.000 |
0.000 |
2.770 |
<r2> (average value of r
2) Å
2
<r2> |
19.935 |
(<r2>)1/2 |
4.465 |