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' |
3790 |
3609 |
135.36 |
42.46 |
0.21 |
0.34 |
2 |
A' |
1842 |
1754 |
503.59 |
3.13 |
0.71 |
0.83 |
3 |
A' |
1439 |
1370 |
306.14 |
14.63 |
0.24 |
0.39 |
4 |
A' |
1364 |
1299 |
97.10 |
3.63 |
0.69 |
0.82 |
5 |
A' |
990 |
942 |
168.94 |
12.30 |
0.08 |
0.15 |
6 |
A' |
701 |
668 |
0.27 |
5.00 |
0.53 |
0.69 |
7 |
A' |
617 |
587 |
10.92 |
2.31 |
0.67 |
0.80 |
8 |
A" |
805 |
767 |
12.76 |
0.11 |
0.75 |
0.86 |
9 |
A" |
487 |
464 |
147.00 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6017.2 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5729.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.069 |
|
|
|
2 |
O |
-0.193 |
|
|
|
3 |
O |
-0.156 |
|
|
|
4 |
O |
-0.100 |
|
|
|
5 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.131 |
-2.367 |
0.000 |
2.623 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.722 |
-2.624 |
0.000 |
y |
-2.624 |
-20.519 |
0.000 |
z |
0.000 |
0.000 |
-21.291 |
|
Traceless |
| x | y | z |
x |
-3.817 |
-2.624 |
0.000 |
y |
-2.624 |
2.487 |
0.000 |
z |
0.000 |
0.000 |
1.329 |
|
Polar |
3z2-r2 | 2.659 |
x2-y2 | -4.203 |
xy | -2.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.381 |
-0.299 |
0.000 |
y |
-0.299 |
3.754 |
0.000 |
z |
0.000 |
0.000 |
1.937 |
<r2> (average value of r
2) Å
2
<r2> |
54.972 |
(<r2>)1/2 |
7.414 |