Vibrational Frequencies calculated at PBEPBE/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3001 |
2973 |
37.95 |
|
|
|
2 |
A1 |
2189 |
2169 |
132.39 |
|
|
|
3 |
A1 |
1236 |
1225 |
199.01 |
|
|
|
4 |
A1 |
1022 |
1013 |
1.68 |
|
|
|
5 |
A1 |
592 |
587 |
10.85 |
|
|
|
6 |
A2 |
237 |
235 |
0.00 |
|
|
|
7 |
E |
3105 |
3077 |
20.67 |
|
|
|
7 |
E |
3105 |
3077 |
20.67 |
|
|
|
8 |
E |
1476 |
1462 |
50.11 |
|
|
|
8 |
E |
1476 |
1462 |
50.10 |
|
|
|
9 |
E |
1406 |
1393 |
804.55 |
|
|
|
9 |
E |
1406 |
1393 |
804.75 |
|
|
|
10 |
E |
1096 |
1086 |
16.92 |
|
|
|
10 |
E |
1096 |
1086 |
16.92 |
|
|
|
11 |
E |
800 |
793 |
20.61 |
|
|
|
11 |
E |
800 |
793 |
20.62 |
|
|
|
12 |
E |
805i |
798i |
2502.23 |
|
|
|
12 |
E |
805i |
798i |
2502.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11216.5 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11114.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.516 |
|
|
|
2 |
N |
-0.462 |
|
|
|
3 |
H |
0.215 |
|
|
|
4 |
H |
0.215 |
|
|
|
5 |
H |
0.215 |
|
|
|
6 |
H |
0.111 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.833 |
0.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.005 |
0.000 |
0.000 |
y |
0.000 |
-16.005 |
0.000 |
z |
0.000 |
0.000 |
-16.347 |
|
Traceless |
| x | y | z |
x |
0.171 |
0.000 |
0.000 |
y |
0.000 |
0.171 |
0.000 |
z |
0.000 |
0.000 |
-0.342 |
|
Polar |
3z2-r2 | -0.684 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.196 |
0.000 |
0.000 |
y |
0.000 |
6.197 |
0.000 |
z |
0.000 |
0.000 |
4.916 |
<r2> (average value of r
2) Å
2
<r2> |
32.453 |
(<r2>)1/2 |
5.697 |