Vibrational Frequencies calculated at HF/CEP-121G
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 |
3220 |
2938 |
0.67 |
|
|
|
2 |
A1 |
2506 |
2286 |
2.27 |
|
|
|
3 |
A1 |
1608 |
1467 |
20.92 |
|
|
|
4 |
A1 |
962 |
878 |
17.69 |
|
|
|
5 |
A1 |
631 |
576 |
0.45 |
|
|
|
6 |
A1 |
166 |
151 |
11.63 |
|
|
|
7 |
A2 |
1371 |
1251 |
0.00 |
|
|
|
8 |
A2 |
420 |
384 |
0.00 |
|
|
|
9 |
B1 |
3278 |
2991 |
0.04 |
|
|
|
10 |
B1 |
1069 |
975 |
0.01 |
|
|
|
11 |
B1 |
385 |
351 |
0.01 |
|
|
|
12 |
B2 |
2508 |
2289 |
7.77 |
|
|
|
13 |
B2 |
1496 |
1366 |
4.83 |
|
|
|
14 |
B2 |
1057 |
964 |
35.53 |
|
|
|
15 |
B2 |
419 |
382 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10547.8 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 9624.9 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.277 |
|
|
|
2 |
C |
-0.286 |
|
|
|
3 |
C |
-0.286 |
|
|
|
4 |
H |
0.241 |
|
|
|
5 |
H |
0.241 |
|
|
|
6 |
N |
0.184 |
|
|
|
7 |
N |
0.184 |
|
|
|
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 |
4.203 |
4.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.169 |
0.000 |
0.000 |
y |
0.000 |
-44.890 |
0.000 |
z |
0.000 |
0.000 |
-27.451 |
|
Traceless |
| x | y | z |
x |
9.002 |
0.000 |
0.000 |
y |
0.000 |
-17.580 |
0.000 |
z |
0.000 |
0.000 |
8.578 |
|
Polar |
3z2-r2 | 17.156 |
x2-y2 | 17.721 |
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 |
3.358 |
0.000 |
0.000 |
y |
0.000 |
7.064 |
0.000 |
z |
0.000 |
0.000 |
4.608 |
<r2> (average value of r
2) Å
2
<r2> |
93.095 |
(<r2>)1/2 |
9.649 |