Vibrational Frequencies calculated at PBE1PBE/6-311G*
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' |
3223 |
3089 |
3.88 |
|
|
|
2 |
A' |
3112 |
2983 |
28.57 |
|
|
|
3 |
A' |
1770 |
1697 |
9.59 |
|
|
|
4 |
A' |
1524 |
1461 |
0.14 |
|
|
|
5 |
A' |
1346 |
1291 |
7.81 |
|
|
|
6 |
A' |
1048 |
1005 |
0.37 |
|
|
|
7 |
A' |
1006 |
965 |
63.79 |
|
|
|
8 |
A' |
724 |
694 |
16.45 |
|
|
|
9 |
A" |
3200 |
3067 |
28.78 |
|
|
|
10 |
A" |
1128 |
1082 |
1.24 |
|
|
|
11 |
A" |
997 |
956 |
0.21 |
|
|
|
12 |
A" |
796 |
763 |
16.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9937.7 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9525.3 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.209 |
|
|
|
2 |
C |
-0.036 |
|
|
|
3 |
C |
-0.437 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
H |
0.229 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.757 |
1.293 |
0.000 |
2.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.456 |
-1.427 |
0.000 |
y |
-1.427 |
-15.533 |
0.000 |
z |
0.000 |
0.000 |
-17.354 |
|
Traceless |
| x | y | z |
x |
-4.013 |
-1.427 |
0.000 |
y |
-1.427 |
3.372 |
0.000 |
z |
0.000 |
0.000 |
0.641 |
|
Polar |
3z2-r2 | 1.283 |
x2-y2 | -4.923 |
xy | -1.427 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.908 |
-0.512 |
0.000 |
y |
-0.512 |
4.332 |
0.000 |
z |
0.000 |
0.000 |
2.752 |
<r2> (average value of r
2) Å
2
<r2> |
33.041 |
(<r2>)1/2 |
5.748 |