Vibrational Frequencies calculated at TPSSh/6-31G**
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' |
3777 |
3621 |
59.70 |
|
|
|
2 |
A' |
3253 |
3118 |
8.45 |
|
|
|
3 |
A' |
3123 |
2994 |
6.84 |
|
|
|
4 |
A' |
1710 |
1640 |
2.72 |
|
|
|
5 |
A' |
1465 |
1404 |
9.81 |
|
|
|
6 |
A' |
1352 |
1296 |
90.35 |
|
|
|
7 |
A' |
1185 |
1136 |
12.90 |
|
|
|
8 |
A' |
929 |
890 |
116.68 |
|
|
|
9 |
A' |
518 |
497 |
6.11 |
|
|
|
10 |
A" |
958 |
918 |
36.89 |
|
|
|
11 |
A" |
802 |
769 |
7.52 |
|
|
|
12 |
A" |
433 |
415 |
131.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9752.1 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 9349.4 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 TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.067 |
|
|
|
2 |
N |
-0.136 |
|
|
|
3 |
O |
-0.422 |
|
|
|
4 |
H |
0.134 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.117 |
-0.052 |
0.000 |
0.128 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.314 |
-0.144 |
0.000 |
y |
-0.144 |
2.923 |
0.000 |
z |
0.000 |
0.000 |
1.491 |
<r2> (average value of r
2) Å
2
<r2> |
40.613 |
(<r2>)1/2 |
6.373 |