Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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 |
3073 |
2943 |
0.70 |
|
|
|
2 |
A1 |
2405 |
2303 |
0.64 |
|
|
|
3 |
A1 |
1431 |
1370 |
12.60 |
|
|
|
4 |
A1 |
911 |
872 |
3.72 |
|
|
|
5 |
A1 |
589 |
564 |
0.74 |
|
|
|
6 |
A1 |
147 |
141 |
10.82 |
|
|
|
7 |
A2 |
1230 |
1178 |
0.00 |
|
|
|
8 |
A2 |
388 |
371 |
0.00 |
|
|
|
9 |
B1 |
3119 |
2987 |
3.58 |
|
|
|
10 |
B1 |
928 |
889 |
1.02 |
|
|
|
11 |
B1 |
352 |
337 |
0.77 |
|
|
|
12 |
B2 |
2400 |
2298 |
2.34 |
|
|
|
13 |
B2 |
1329 |
1273 |
3.82 |
|
|
|
14 |
B2 |
1002 |
960 |
4.43 |
|
|
|
15 |
B2 |
384 |
367 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9843.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9426.7 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.466 |
|
|
|
2 |
C |
0.301 |
|
|
|
3 |
C |
0.301 |
|
|
|
4 |
H |
0.222 |
|
|
|
5 |
H |
0.222 |
|
|
|
6 |
N |
-0.290 |
|
|
|
7 |
N |
-0.290 |
|
|
|
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 |
3.698 |
3.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.089 |
0.000 |
0.000 |
y |
0.000 |
-41.160 |
0.000 |
z |
0.000 |
0.000 |
-26.097 |
|
Traceless |
| x | y | z |
x |
7.540 |
0.000 |
0.000 |
y |
0.000 |
-15.067 |
0.000 |
z |
0.000 |
0.000 |
7.527 |
|
Polar |
3z2-r2 | 15.054 |
x2-y2 | 15.071 |
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 |
3.710 |
0.000 |
0.000 |
y |
0.000 |
7.437 |
0.000 |
z |
0.000 |
0.000 |
4.905 |
<r2> (average value of r
2) Å
2
<r2> |
119.358 |
(<r2>)1/2 |
10.925 |