Vibrational Frequencies calculated at PBEPBE/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' |
3076 |
3056 |
2.23 |
|
|
|
2 |
A' |
3026 |
3006 |
3.73 |
|
|
|
3 |
A' |
1977 |
1964 |
224.35 |
|
|
|
4 |
A' |
1437 |
1427 |
4.67 |
|
|
|
5 |
A' |
1200 |
1192 |
5.68 |
|
|
|
6 |
A' |
882 |
877 |
319.61 |
|
|
|
7 |
A' |
651 |
647 |
81.45 |
|
|
|
8 |
A' |
477 |
474 |
27.57 |
|
|
|
9 |
A" |
3178 |
3158 |
0.56 |
|
|
|
10 |
A" |
1094 |
1087 |
5.90 |
|
|
|
11 |
A" |
924 |
918 |
10.97 |
|
|
|
12 |
A" |
353 |
351 |
4.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9137.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 9077.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.540 |
|
|
|
2 |
N |
-0.040 |
|
|
|
3 |
C |
-0.452 |
|
|
|
4 |
H |
0.344 |
|
|
|
5 |
H |
0.344 |
|
|
|
6 |
H |
0.343 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.307 |
-0.833 |
0.000 |
1.550 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.956 |
2.287 |
0.000 |
y |
2.287 |
-16.669 |
0.000 |
z |
0.000 |
0.000 |
-17.520 |
|
Traceless |
| x | y | z |
x |
-3.862 |
2.287 |
0.000 |
y |
2.287 |
2.569 |
0.000 |
z |
0.000 |
0.000 |
1.293 |
|
Polar |
3z2-r2 | 2.586 |
x2-y2 | -4.287 |
xy | 2.287 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.442 |
-1.199 |
0.000 |
y |
-1.199 |
10.177 |
0.000 |
z |
0.000 |
0.000 |
3.986 |
<r2> (average value of r
2) Å
2
<r2> |
42.511 |
(<r2>)1/2 |
6.520 |