Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
3889 |
3732 |
42.46 |
51.18 |
0.31 |
0.48 |
2 |
A' |
3478 |
3336 |
1.63 |
97.80 |
0.12 |
0.21 |
3 |
A' |
1687 |
1618 |
17.78 |
9.11 |
0.66 |
0.79 |
4 |
A' |
1422 |
1364 |
30.18 |
3.37 |
0.75 |
0.86 |
5 |
A' |
1161 |
1114 |
135.70 |
2.44 |
0.59 |
0.74 |
6 |
A' |
988 |
948 |
15.34 |
10.86 |
0.19 |
0.32 |
7 |
A" |
3558 |
3413 |
0.00 |
56.88 |
0.75 |
0.86 |
8 |
A" |
1353 |
1298 |
0.00 |
8.23 |
0.75 |
0.86 |
9 |
A" |
435 |
417 |
192.90 |
3.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8984.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8619.8 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.319 |
|
|
|
2 |
O |
-0.382 |
|
|
|
3 |
H |
0.268 |
|
|
|
4 |
H |
0.217 |
|
|
|
5 |
H |
0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.101 |
0.605 |
0.000 |
0.614 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.939 |
3.866 |
0.000 |
y |
3.866 |
-12.429 |
0.000 |
z |
0.000 |
0.000 |
-11.353 |
|
Traceless |
| x | y | z |
x |
0.953 |
3.866 |
0.000 |
y |
3.866 |
-1.283 |
0.000 |
z |
0.000 |
0.000 |
0.331 |
|
Polar |
3z2-r2 | 0.661 |
x2-y2 | 1.491 |
xy | 3.866 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.803 |
0.409 |
0.000 |
y |
0.409 |
2.297 |
0.000 |
z |
0.000 |
0.000 |
1.716 |
<r2> (average value of r
2) Å
2
<r2> |
20.353 |
(<r2>)1/2 |
4.511 |