Vibrational Frequencies calculated at PBE1PBE/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' |
3873 |
3707 |
35.36 |
56.63 |
0.28 |
0.44 |
2 |
A' |
3469 |
3320 |
2.00 |
97.59 |
0.11 |
0.20 |
3 |
A' |
1682 |
1609 |
13.17 |
8.71 |
0.54 |
0.70 |
4 |
A' |
1435 |
1373 |
25.90 |
3.01 |
0.74 |
0.85 |
5 |
A' |
1178 |
1127 |
134.53 |
2.50 |
0.74 |
0.85 |
6 |
A' |
994 |
951 |
13.91 |
9.67 |
0.17 |
0.29 |
7 |
A" |
3554 |
3401 |
0.00 |
55.13 |
0.75 |
0.86 |
8 |
A" |
1355 |
1297 |
0.00 |
6.86 |
0.75 |
0.86 |
9 |
A" |
407 |
390 |
159.87 |
2.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8973.4 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8587.5 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.409 |
|
|
|
2 |
O |
-0.453 |
|
|
|
3 |
H |
0.322 |
|
|
|
4 |
H |
0.270 |
|
|
|
5 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.106 |
0.504 |
0.000 |
0.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.772 |
3.619 |
0.000 |
y |
3.619 |
-12.184 |
0.000 |
z |
0.000 |
0.000 |
-11.292 |
|
Traceless |
| x | y | z |
x |
0.966 |
3.619 |
0.000 |
y |
3.619 |
-1.152 |
0.000 |
z |
0.000 |
0.000 |
0.186 |
|
Polar |
3z2-r2 | 0.372 |
x2-y2 | 1.411 |
xy | 3.619 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.858 |
0.412 |
0.000 |
y |
0.412 |
2.372 |
0.000 |
z |
0.000 |
0.000 |
1.832 |
<r2> (average value of r
2) Å
2
<r2> |
20.228 |
(<r2>)1/2 |
4.498 |