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' |
3430 |
3404 |
3.33 |
124.67 |
0.48 |
0.65 |
2 |
A' |
3132 |
3108 |
132.66 |
536.22 |
0.33 |
0.50 |
3 |
A' |
2736 |
2715 |
172.01 |
155.23 |
0.59 |
0.74 |
4 |
A' |
1704 |
1691 |
2.13 |
50.68 |
0.39 |
0.56 |
5 |
A' |
1407 |
1397 |
28.96 |
10.68 |
0.70 |
0.83 |
6 |
A' |
1304 |
1294 |
7.82 |
1.84 |
0.75 |
0.86 |
7 |
A' |
1053 |
1045 |
41.14 |
31.83 |
0.51 |
0.67 |
8 |
A" |
1122 |
1114 |
12.66 |
1.52 |
0.75 |
0.86 |
9 |
A" |
888 |
881 |
236.26 |
2.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8388.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 8325.1 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 |
-0.043 |
|
|
|
2 |
N |
-0.606 |
|
|
|
3 |
H |
0.057 |
|
|
|
4 |
H |
0.271 |
|
|
|
5 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.138 |
-3.154 |
0.000 |
3.353 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.967 |
-2.219 |
0.000 |
y |
-2.219 |
-13.395 |
0.000 |
z |
0.000 |
0.000 |
-13.437 |
|
Traceless |
| x | y | z |
x |
1.450 |
-2.219 |
0.000 |
y |
-2.219 |
-0.693 |
0.000 |
z |
0.000 |
0.000 |
-0.756 |
|
Polar |
3z2-r2 | -1.512 |
x2-y2 | 1.429 |
xy | -2.219 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.898 |
-0.126 |
0.000 |
y |
-0.126 |
4.125 |
0.000 |
z |
0.000 |
0.000 |
1.323 |
<r2> (average value of r
2) Å
2
<r2> |
20.269 |
(<r2>)1/2 |
4.502 |