Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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 |
3759 |
3591 |
77.45 |
|
|
|
2 |
A |
3519 |
3361 |
18.97 |
|
|
|
3 |
A |
1654 |
1580 |
157.98 |
|
|
|
4 |
A |
1603 |
1531 |
159.39 |
|
|
|
5 |
A |
1253 |
1197 |
143.33 |
|
|
|
6 |
A |
1152 |
1100 |
55.22 |
|
|
|
7 |
A |
725 |
693 |
3.68 |
|
|
|
8 |
A |
636 |
608 |
1.51 |
|
|
|
9 |
A |
275 |
263 |
247.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7288.0 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 6962.2 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.187 |
|
|
|
2 |
N |
-0.048 |
|
|
|
3 |
N |
-0.436 |
|
|
|
4 |
H |
0.328 |
|
|
|
5 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.841 |
0.805 |
-0.002 |
3.925 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.446 |
0.419 |
-0.003 |
y |
0.419 |
-16.955 |
-0.000 |
z |
-0.003 |
-0.000 |
-17.980 |
|
Traceless |
| x | y | z |
x |
2.022 |
0.419 |
-0.003 |
y |
0.419 |
-0.242 |
-0.000 |
z |
-0.003 |
-0.000 |
-1.780 |
|
Polar |
3z2-r2 | -3.560 |
x2-y2 | 1.509 |
xy | 0.419 |
xz | -0.003 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.891 |
-0.012 |
0.000 |
y |
-0.012 |
3.050 |
0.000 |
z |
0.000 |
0.000 |
2.168 |
<r2> (average value of r
2) Å
2
<r2> |
36.045 |
(<r2>)1/2 |
6.004 |