Vibrational Frequencies calculated at BLYP/6-31G
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' |
3511 |
3484 |
13.63 |
|
|
|
2 |
A' |
3445 |
3419 |
71.73 |
|
|
|
3 |
A' |
2196 |
2179 |
92.73 |
|
|
|
4 |
A' |
1649 |
1636 |
39.62 |
|
|
|
5 |
A' |
1088 |
1079 |
15.72 |
|
|
|
6 |
A' |
482 |
479 |
0.03 |
|
|
|
7 |
A' |
315 |
313 |
475.66 |
|
|
|
8 |
A' |
234 |
232 |
53.63 |
|
|
|
9 |
A" |
3617 |
3590 |
22.76 |
|
|
|
10 |
A" |
1142 |
1133 |
7.69 |
|
|
|
11 |
A" |
662 |
657 |
39.23 |
|
|
|
12 |
A" |
334 |
331 |
8.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9337.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 9266.3 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.211 |
|
|
|
2 |
C |
0.154 |
|
|
|
3 |
N |
-0.744 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.315 |
|
|
|
6 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.001 |
-1.912 |
0.000 |
1.912 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.147 |
0.005 |
0.000 |
y |
0.005 |
-11.180 |
0.000 |
z |
0.000 |
0.000 |
-16.296 |
|
Traceless |
| x | y | z |
x |
-6.408 |
0.005 |
0.000 |
y |
0.005 |
7.041 |
0.000 |
z |
0.000 |
0.000 |
-0.633 |
|
Polar |
3z2-r2 | -1.265 |
x2-y2 | -8.966 |
xy | 0.005 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.307 |
0.003 |
0.000 |
y |
0.003 |
6.517 |
0.000 |
z |
0.000 |
0.000 |
1.980 |
<r2> (average value of r
2) Å
2
<r2> |
45.031 |
(<r2>)1/2 |
6.711 |