Vibrational Frequencies calculated at PBEPBE/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' |
3332 |
3287 |
8.19 |
|
|
|
2 |
A' |
3054 |
3012 |
41.46 |
|
|
|
3 |
A' |
2946 |
2906 |
55.39 |
|
|
|
4 |
A' |
1680 |
1657 |
20.91 |
|
|
|
5 |
A' |
1463 |
1443 |
2.57 |
|
|
|
6 |
A' |
1337 |
1318 |
41.03 |
|
|
|
7 |
A' |
1044 |
1030 |
35.69 |
|
|
|
8 |
A" |
1140 |
1124 |
46.18 |
|
|
|
9 |
A" |
1051 |
1036 |
13.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8523.1 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 8406.3 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
N |
-0.409 |
|
|
|
3 |
H |
0.102 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.358 |
1.292 |
0.000 |
1.874 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.519 |
1.924 |
0.000 |
y |
1.924 |
-12.558 |
0.000 |
z |
0.000 |
0.000 |
-13.278 |
|
Traceless |
| x | y | z |
x |
1.399 |
1.924 |
0.000 |
y |
1.924 |
-0.160 |
0.000 |
z |
0.000 |
0.000 |
-1.239 |
|
Polar |
3z2-r2 | -2.478 |
x2-y2 | 1.039 |
xy | 1.924 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.719 |
0.273 |
0.000 |
y |
0.273 |
3.754 |
0.000 |
z |
0.000 |
0.000 |
1.223 |
<r2> (average value of r
2) Å
2
<r2> |
19.694 |
(<r2>)1/2 |
4.438 |