Vibrational Frequencies calculated at PBE1PBE/STO-3G
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 |
2429 |
2143 |
0.00 |
|
|
|
2 |
A1 |
594 |
524 |
0.00 |
|
|
|
3 |
E |
581 |
513 |
0.00 |
|
|
|
3 |
E |
581 |
513 |
0.00 |
|
|
|
4 |
E |
112 |
98 |
0.00 |
|
|
|
4 |
E |
112 |
98 |
0.00 |
|
|
|
5 |
T1 |
368 |
325 |
0.00 |
|
|
|
5 |
T1 |
368 |
325 |
0.00 |
|
|
|
5 |
T1 |
368 |
325 |
0.00 |
|
|
|
6 |
T2 |
2416 |
2131 |
63.95 |
|
|
|
6 |
T2 |
2416 |
2131 |
63.95 |
|
|
|
6 |
T2 |
2416 |
2131 |
63.95 |
|
|
|
7 |
T2 |
1118 |
986 |
25.44 |
|
|
|
7 |
T2 |
1118 |
986 |
25.44 |
|
|
|
7 |
T2 |
1118 |
986 |
25.44 |
|
|
|
8 |
T2 |
571 |
503 |
0.01 |
|
|
|
8 |
T2 |
571 |
503 |
0.01 |
|
|
|
8 |
T2 |
571 |
503 |
0.01 |
|
|
|
9 |
T2 |
147 |
130 |
7.54 |
|
|
|
9 |
T2 |
147 |
130 |
7.54 |
|
|
|
9 |
T2 |
147 |
130 |
7.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9133.5 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 8056.7 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.032 |
|
|
|
2 |
C |
0.099 |
|
|
|
3 |
C |
0.099 |
|
|
|
4 |
C |
0.099 |
|
|
|
5 |
C |
0.099 |
|
|
|
6 |
N |
-0.107 |
|
|
|
7 |
N |
-0.107 |
|
|
|
8 |
N |
-0.107 |
|
|
|
9 |
N |
-0.107 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.234 |
0.000 |
0.000 |
y |
0.000 |
-52.234 |
0.000 |
z |
0.000 |
0.000 |
-52.234 |
|
Traceless |
| x | y | z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
|
Polar |
3z2-r2 | 0.000 |
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 |
5.229 |
0.000 |
0.000 |
y |
0.000 |
5.229 |
0.000 |
z |
0.000 |
0.000 |
5.229 |
<r2> (average value of r
2) Å
2
<r2> |
292.801 |
(<r2>)1/2 |
17.111 |