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 |
A' |
3468 |
3322 |
0.78 |
|
|
|
2 |
A' |
3140 |
3007 |
37.12 |
|
|
|
3 |
A' |
3043 |
2914 |
42.59 |
|
|
|
4 |
A' |
1743 |
1669 |
23.27 |
|
|
|
5 |
A' |
1494 |
1430 |
4.33 |
|
|
|
6 |
A' |
1363 |
1306 |
43.47 |
|
|
|
7 |
A' |
1066 |
1021 |
36.60 |
|
|
|
8 |
A" |
1175 |
1126 |
42.54 |
|
|
|
9 |
A" |
1094 |
1048 |
11.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8792.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 8420.6 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 |
-0.154 |
|
|
|
2 |
N |
-0.336 |
|
|
|
3 |
H |
0.116 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.304 |
1.321 |
0.000 |
1.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.375 |
1.868 |
0.000 |
y |
1.868 |
-12.344 |
0.000 |
z |
0.000 |
0.000 |
-13.178 |
|
Traceless |
| x | y | z |
x |
1.386 |
1.868 |
0.000 |
y |
1.868 |
-0.067 |
0.000 |
z |
0.000 |
0.000 |
-1.319 |
|
Polar |
3z2-r2 | -2.638 |
x2-y2 | 0.968 |
xy | 1.868 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.703 |
0.268 |
0.000 |
y |
0.268 |
3.648 |
0.000 |
z |
0.000 |
0.000 |
1.522 |
<r2> (average value of r
2) Å
2
<r2> |
19.329 |
(<r2>)1/2 |
4.396 |