Vibrational Frequencies calculated at SVWN/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 |
3805 |
3765 |
22.00 |
|
|
|
2 |
A |
3557 |
3520 |
16.68 |
|
|
|
3 |
A |
3551 |
3514 |
18.03 |
|
|
|
4 |
A |
3420 |
3384 |
5.49 |
|
|
|
5 |
A |
3330 |
3296 |
811.64 |
|
|
|
6 |
A |
1621 |
1605 |
21.25 |
|
|
|
7 |
A |
1593 |
1577 |
29.06 |
|
|
|
8 |
A |
1583 |
1566 |
56.07 |
|
|
|
9 |
A |
1027 |
1016 |
170.75 |
|
|
|
10 |
A |
822 |
813 |
131.95 |
|
|
|
11 |
A |
519 |
513 |
96.05 |
|
|
|
12 |
A |
282 |
279 |
3.35 |
|
|
|
13 |
A |
178 |
176 |
38.35 |
|
|
|
14 |
A |
124 |
123 |
10.62 |
|
|
|
15 |
A |
22 |
21 |
94.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12716.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12584.0 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.254 |
|
|
|
2 |
O |
-0.559 |
|
|
|
3 |
N |
-0.644 |
|
|
|
4 |
H |
0.222 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.249 |
|
|
|
7 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.067 |
-1.561 |
-0.005 |
4.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.925 |
-3.230 |
0.003 |
y |
-3.230 |
-11.781 |
-0.000 |
z |
0.003 |
-0.000 |
-13.396 |
|
Traceless |
| x | y | z |
x |
-0.337 |
-3.230 |
0.003 |
y |
-3.230 |
1.379 |
-0.000 |
z |
0.003 |
-0.000 |
-1.042 |
|
Polar |
3z2-r2 | -2.085 |
x2-y2 | -1.144 |
xy | -3.230 |
xz | 0.003 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.298 |
-0.161 |
-0.001 |
y |
-0.161 |
2.486 |
0.001 |
z |
-0.001 |
0.001 |
2.125 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |