Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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' |
3198 |
3054 |
0.76 |
|
|
|
2 |
A' |
3101 |
2962 |
0.17 |
|
|
|
3 |
A' |
1514 |
1446 |
95.27 |
|
|
|
4 |
A' |
1478 |
1412 |
19.48 |
|
|
|
5 |
A' |
1413 |
1349 |
5.79 |
|
|
|
6 |
A' |
1146 |
1094 |
1.72 |
|
|
|
7 |
A' |
971 |
927 |
11.45 |
|
|
|
8 |
A' |
693 |
662 |
25.00 |
|
|
|
9 |
A' |
635 |
607 |
6.27 |
|
|
|
10 |
A" |
3223 |
3078 |
0.05 |
|
|
|
11 |
A" |
1733 |
1655 |
397.07 |
|
|
|
12 |
A" |
1470 |
1404 |
32.98 |
|
|
|
13 |
A" |
1123 |
1073 |
12.77 |
|
|
|
14 |
A" |
497 |
475 |
1.08 |
|
|
|
15 |
A" |
83i |
79i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11055.2 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 10558.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.200 |
|
|
|
2 |
N |
0.344 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
O |
-0.276 |
|
|
|
7 |
O |
-0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.030 |
-3.651 |
0.000 |
3.651 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.531 |
-0.079 |
0.000 |
y |
-0.079 |
-21.980 |
0.000 |
z |
0.000 |
0.000 |
-26.468 |
|
Traceless |
| x | y | z |
x |
2.692 |
-0.079 |
0.000 |
y |
-0.079 |
2.020 |
0.000 |
z |
0.000 |
0.000 |
-4.712 |
|
Polar |
3z2-r2 | -9.424 |
x2-y2 | 0.448 |
xy | -0.079 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.904 |
-0.021 |
0.000 |
y |
-0.021 |
4.271 |
0.000 |
z |
0.000 |
0.000 |
5.192 |
<r2> (average value of r
2) Å
2
<r2> |
63.359 |
(<r2>)1/2 |
7.960 |