Vibrational Frequencies calculated at PBE1PBE/6-31G*
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' |
3874 |
3681 |
33.22 |
|
|
|
2 |
A' |
3643 |
3462 |
6.02 |
|
|
|
3 |
A' |
3554 |
3377 |
523.35 |
|
|
|
4 |
A' |
3502 |
3328 |
14.21 |
|
|
|
5 |
A' |
1770 |
1682 |
62.07 |
|
|
|
6 |
A' |
1724 |
1639 |
34.75 |
|
|
|
7 |
A' |
1160 |
1102 |
155.74 |
|
|
|
8 |
A' |
474 |
451 |
109.89 |
|
|
|
9 |
A' |
230 |
219 |
8.62 |
|
|
|
10 |
A' |
167 |
158 |
53.68 |
|
|
|
11 |
A" |
3643 |
3462 |
7.11 |
|
|
|
12 |
A" |
1721 |
1635 |
22.92 |
|
|
|
13 |
A" |
739 |
702 |
192.26 |
|
|
|
14 |
A" |
146 |
139 |
43.42 |
|
|
|
15 |
A" |
60i |
57i |
71.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13143.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12490.6 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.450 |
|
|
|
2 |
O |
-0.874 |
|
|
|
3 |
N |
-0.970 |
|
|
|
4 |
H |
0.376 |
|
|
|
5 |
H |
0.336 |
|
|
|
6 |
H |
0.341 |
|
|
|
7 |
H |
0.341 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.277 |
-4.022 |
0.000 |
4.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.310 |
3.391 |
0.000 |
y |
3.391 |
-12.019 |
0.000 |
z |
0.000 |
0.000 |
-13.188 |
|
Traceless |
| x | y | z |
x |
1.293 |
3.391 |
0.000 |
y |
3.391 |
0.230 |
0.000 |
z |
0.000 |
0.000 |
-1.524 |
|
Polar |
3z2-r2 | -3.048 |
x2-y2 | 0.709 |
xy | 3.391 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.192 |
0.124 |
0.000 |
y |
0.124 |
2.594 |
0.000 |
z |
0.000 |
0.000 |
1.740 |
<r2> (average value of r
2) Å
2
<r2> |
55.362 |
(<r2>)1/2 |
7.441 |