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' |
3738 |
3699 |
45.06 |
53.02 |
0.31 |
0.47 |
2 |
A' |
3355 |
3320 |
1.74 |
108.64 |
0.11 |
0.20 |
3 |
A' |
1612 |
1595 |
17.90 |
11.44 |
0.61 |
0.76 |
4 |
A' |
1357 |
1343 |
30.44 |
3.73 |
0.74 |
0.85 |
5 |
A' |
1104 |
1092 |
135.58 |
2.97 |
0.57 |
0.72 |
6 |
A' |
941 |
932 |
23.16 |
6.78 |
0.15 |
0.26 |
7 |
A" |
3436 |
3400 |
0.14 |
62.01 |
0.75 |
0.86 |
8 |
A" |
1295 |
1282 |
0.12 |
9.60 |
0.75 |
0.86 |
9 |
A" |
445 |
441 |
192.75 |
3.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8641.1 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8551.2 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.370 |
|
|
|
2 |
O |
-0.377 |
|
|
|
3 |
H |
0.279 |
|
|
|
4 |
H |
0.235 |
|
|
|
5 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.095 |
0.581 |
0.000 |
0.589 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.062 |
3.936 |
0.000 |
y |
3.936 |
-12.543 |
0.000 |
z |
0.000 |
0.000 |
-11.471 |
|
Traceless |
| x | y | z |
x |
0.945 |
3.936 |
0.000 |
y |
3.936 |
-1.277 |
0.000 |
z |
0.000 |
0.000 |
0.332 |
|
Polar |
3z2-r2 | 0.663 |
x2-y2 | 1.481 |
xy | 3.936 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.870 |
0.425 |
0.000 |
y |
0.425 |
2.303 |
0.000 |
z |
0.000 |
0.000 |
1.773 |
<r2> (average value of r
2) Å
2
<r2> |
20.478 |
(<r2>)1/2 |
4.525 |