Vibrational Frequencies calculated at B3LYP/LANL2DZ
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' |
3274 |
3147 |
1.30 |
|
|
|
2 |
A' |
3146 |
3024 |
19.48 |
|
|
|
3 |
A' |
1646 |
1583 |
6.66 |
|
|
|
4 |
A' |
1504 |
1446 |
1.55 |
|
|
|
5 |
A' |
1240 |
1192 |
14.74 |
|
|
|
6 |
A' |
1053 |
1012 |
15.76 |
|
|
|
7 |
A' |
991 |
952 |
69.87 |
|
|
|
8 |
A' |
624 |
600 |
8.34 |
|
|
|
9 |
A" |
3261 |
3135 |
27.62 |
|
|
|
10 |
A" |
1100 |
1057 |
0.39 |
|
|
|
11 |
A" |
951 |
914 |
0.04 |
|
|
|
12 |
A" |
796 |
765 |
31.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9792.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 9412.3 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.118 |
|
|
|
2 |
C |
-0.150 |
|
|
|
3 |
C |
-0.434 |
|
|
|
4 |
H |
0.249 |
|
|
|
5 |
H |
0.226 |
|
|
|
6 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.074 |
1.260 |
0.000 |
2.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.956 |
-1.787 |
0.000 |
y |
-1.787 |
-15.542 |
0.000 |
z |
0.000 |
0.000 |
-17.349 |
|
Traceless |
| x | y | z |
x |
-4.511 |
-1.787 |
0.000 |
y |
-1.787 |
3.611 |
0.000 |
z |
0.000 |
0.000 |
0.900 |
|
Polar |
3z2-r2 | 1.800 |
x2-y2 | -5.414 |
xy | -1.787 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.995 |
-0.544 |
0.000 |
y |
-0.544 |
4.259 |
0.000 |
z |
0.000 |
0.000 |
2.377 |
<r2> (average value of r
2) Å
2
<r2> |
34.396 |
(<r2>)1/2 |
5.865 |