Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2p)
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' |
3347 |
3319 |
1.44 |
|
|
|
2 |
A' |
3031 |
3006 |
30.10 |
|
|
|
3 |
A' |
2931 |
2907 |
58.34 |
|
|
|
4 |
A' |
1660 |
1647 |
19.80 |
|
|
|
5 |
A' |
1443 |
1431 |
4.67 |
|
|
|
6 |
A' |
1321 |
1310 |
37.06 |
|
|
|
7 |
A' |
1035 |
1026 |
35.05 |
|
|
|
8 |
A" |
1130 |
1121 |
41.59 |
|
|
|
9 |
A" |
1054 |
1046 |
18.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8475.9 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 8406.4 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.233 |
|
|
|
2 |
N |
-0.645 |
|
|
|
3 |
H |
0.124 |
|
|
|
4 |
H |
0.129 |
|
|
|
5 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.342 |
1.437 |
0.000 |
1.966 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.887 |
2.067 |
0.000 |
y |
2.067 |
-12.995 |
0.000 |
z |
0.000 |
0.000 |
-13.823 |
|
Traceless |
| x | y | z |
x |
1.522 |
2.067 |
0.000 |
y |
2.067 |
-0.140 |
0.000 |
z |
0.000 |
0.000 |
-1.382 |
|
Polar |
3z2-r2 | -2.764 |
x2-y2 | 1.108 |
xy | 2.067 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.289 |
0.100 |
0.000 |
y |
0.100 |
4.416 |
0.000 |
z |
0.000 |
0.000 |
2.493 |
<r2> (average value of r
2) Å
2
<r2> |
19.878 |
(<r2>)1/2 |
4.458 |