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 |
3779 |
3598 |
78.51 |
|
|
|
2 |
A |
1870 |
1781 |
495.35 |
|
|
|
3 |
A |
1464 |
1394 |
83.17 |
|
|
|
4 |
A |
1427 |
1359 |
222.22 |
|
|
|
5 |
A |
1084 |
1032 |
13.54 |
|
|
|
6 |
A |
871 |
830 |
164.70 |
|
|
|
7 |
A |
787 |
749 |
13.75 |
|
|
|
8 |
A |
723 |
689 |
7.50 |
|
|
|
9 |
A |
555 |
528 |
6.90 |
|
|
|
10 |
A |
410 |
390 |
58.39 |
|
|
|
11 |
A |
335 |
319 |
52.24 |
|
|
|
12 |
A |
164 |
156 |
11.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6733.6 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6411.8 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 |
N |
0.059 |
|
|
|
2 |
O |
0.087 |
|
|
|
3 |
O |
-0.337 |
|
|
|
4 |
O |
-0.084 |
|
|
|
5 |
O |
-0.113 |
|
|
|
6 |
H |
0.388 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.692 |
0.537 |
1.546 |
2.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.380 |
-1.259 |
-3.232 |
y |
-1.259 |
-30.063 |
0.771 |
z |
-3.232 |
0.771 |
-25.210 |
|
Traceless |
| x | y | z |
x |
0.257 |
-1.259 |
-3.232 |
y |
-1.259 |
-3.768 |
0.771 |
z |
-3.232 |
0.771 |
3.512 |
|
Polar |
3z2-r2 | 7.023 |
x2-y2 | 2.683 |
xy | -1.259 |
xz | -3.232 |
yz | 0.771 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.758 |
-0.560 |
-0.106 |
y |
-0.560 |
4.577 |
0.058 |
z |
-0.106 |
0.058 |
2.544 |
<r2> (average value of r
2) Å
2
<r2> |
92.108 |
(<r2>)1/2 |
9.597 |