Vibrational Frequencies calculated at PBEPBEultrafine_cp_opt/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' |
3699 |
3646 |
20.43 |
|
|
|
2 |
A' |
3504 |
3454 |
1.82 |
|
|
|
3 |
A' |
3370 |
3321 |
30.25 |
|
|
|
4 |
A' |
3349 |
3301 |
512.48 |
|
|
|
5 |
A' |
1738 |
1713 |
39.37 |
|
|
|
6 |
A' |
1674 |
1650 |
34.71 |
|
|
|
7 |
A' |
1153 |
1137 |
144.80 |
|
|
|
8 |
A' |
489 |
482 |
101.02 |
|
|
|
9 |
A' |
232 |
229 |
30.02 |
|
|
|
10 |
A' |
185 |
182 |
41.74 |
|
|
|
11 |
A" |
3507 |
3457 |
1.08 |
|
|
|
12 |
A" |
1681 |
1657 |
19.18 |
|
|
|
13 |
A" |
757 |
747 |
151.65 |
|
|
|
14 |
A" |
192 |
189 |
55.45 |
|
|
|
15 |
A" |
31 |
30 |
66.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12780.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12597.3 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 PBEPBEultrafine_cp_opt/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
N |
-0.892 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.298 |
|
|
|
7 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.189 |
-4.019 |
0.000 |
4.191 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.500 |
-3.382 |
0.000 |
y |
-3.382 |
-11.734 |
0.000 |
z |
0.000 |
0.000 |
-13.312 |
|
Traceless |
| x | y | z |
x |
1.024 |
-3.382 |
0.000 |
y |
-3.382 |
0.672 |
0.000 |
z |
0.000 |
0.000 |
-1.696 |
|
Polar |
3z2-r2 | -3.391 |
x2-y2 | 0.234 |
xy | -3.382 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.426 |
0.108 |
0.000 |
y |
0.108 |
0.891 |
0.000 |
z |
0.000 |
0.000 |
1.450 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |