Vibrational Frequencies calculated at M06-2X/aug-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 |
3438 |
3285 |
2.46 |
|
|
|
2 |
A |
3202 |
3061 |
12.14 |
|
|
|
3 |
A |
3106 |
2969 |
22.96 |
|
|
|
4 |
A |
1547 |
1479 |
2.15 |
|
|
|
5 |
A |
1380 |
1319 |
24.72 |
|
|
|
6 |
A |
1325 |
1266 |
39.75 |
|
|
|
7 |
A |
1273 |
1217 |
14.62 |
|
|
|
8 |
A |
1218 |
1164 |
1.32 |
|
|
|
9 |
A |
1102 |
1053 |
8.34 |
|
|
|
10 |
A |
984 |
940 |
16.93 |
|
|
|
11 |
A |
951 |
909 |
33.84 |
|
|
|
12 |
A |
852 |
814 |
7.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10188.9 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 9737.6 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.173 |
|
|
|
2 |
N |
-0.328 |
|
|
|
3 |
O |
-0.406 |
|
|
|
4 |
H |
0.344 |
|
|
|
5 |
H |
0.376 |
|
|
|
6 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.314 |
-1.575 |
1.430 |
2.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.388 |
-0.175 |
-1.961 |
y |
-0.175 |
-19.403 |
-1.240 |
z |
-1.961 |
-1.240 |
-17.320 |
|
Traceless |
| x | y | z |
x |
1.973 |
-0.175 |
-1.961 |
y |
-0.175 |
-2.548 |
-1.240 |
z |
-1.961 |
-1.240 |
0.575 |
|
Polar |
3z2-r2 | 1.150 |
x2-y2 | 3.014 |
xy | -0.175 |
xz | -1.961 |
yz | -1.240 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.159 |
0.064 |
-0.029 |
y |
0.064 |
3.644 |
-0.045 |
z |
-0.029 |
-0.045 |
3.349 |
<r2> (average value of r
2) Å
2
<r2> |
33.036 |
(<r2>)1/2 |
5.748 |