Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2p)
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' |
3162 |
3162 |
1.91 |
|
|
|
2 |
A' |
3075 |
3075 |
0.79 |
|
|
|
3 |
A' |
1478 |
1478 |
12.46 |
|
|
|
4 |
A' |
1433 |
1433 |
45.78 |
|
|
|
5 |
A' |
1404 |
1404 |
49.41 |
|
|
|
6 |
A' |
1138 |
1138 |
0.83 |
|
|
|
7 |
A' |
928 |
928 |
11.93 |
|
|
|
8 |
A' |
663 |
663 |
16.12 |
|
|
|
9 |
A' |
617 |
617 |
4.65 |
|
|
|
10 |
A" |
3194 |
3194 |
0.18 |
|
|
|
11 |
A" |
1624 |
1624 |
335.51 |
|
|
|
12 |
A" |
1467 |
1467 |
47.12 |
|
|
|
13 |
A" |
1112 |
1112 |
12.50 |
|
|
|
14 |
A" |
482 |
482 |
1.07 |
|
|
|
15 |
A" |
31 |
31 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10903.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10903.4 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 B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
N |
0.422 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
H |
0.170 |
|
|
|
5 |
H |
0.170 |
|
|
|
6 |
O |
-0.498 |
|
|
|
7 |
O |
-0.498 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.018 |
-3.613 |
0.000 |
3.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.820 |
-0.076 |
0.000 |
y |
-0.076 |
-22.405 |
0.000 |
z |
0.000 |
0.000 |
-26.658 |
|
Traceless |
| x | y | z |
x |
2.712 |
-0.076 |
0.000 |
y |
-0.076 |
1.834 |
0.000 |
z |
0.000 |
0.000 |
-4.546 |
|
Polar |
3z2-r2 | -9.091 |
x2-y2 | 0.585 |
xy | -0.076 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.406 |
-0.037 |
0.000 |
y |
-0.037 |
5.077 |
0.000 |
z |
0.000 |
0.000 |
5.641 |
<r2> (average value of r
2) Å
2
<r2> |
64.198 |
(<r2>)1/2 |
8.012 |