Vibrational Frequencies calculated at wB97X-D/SDD
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' |
3813 |
3813 |
47.69 |
|
|
|
2 |
A' |
3573 |
3573 |
10.19 |
|
|
|
3 |
A' |
3077 |
3077 |
70.25 |
|
|
|
4 |
A' |
1755 |
1755 |
193.67 |
|
|
|
5 |
A' |
1418 |
1418 |
5.28 |
|
|
|
6 |
A' |
1270 |
1270 |
160.17 |
|
|
|
7 |
A' |
1171 |
1171 |
31.61 |
|
|
|
8 |
A' |
1005 |
1005 |
316.25 |
|
|
|
9 |
A' |
606 |
606 |
3.70 |
|
|
|
10 |
A" |
1056 |
1056 |
2.12 |
|
|
|
11 |
A" |
829 |
829 |
110.02 |
|
|
|
12 |
A" |
355 |
355 |
115.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9963.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9963.5 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 wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.077 |
|
|
|
2 |
O |
-0.434 |
|
|
|
3 |
N |
-0.303 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.376 |
|
|
|
6 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.098 |
4.167 |
0.000 |
4.665 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.883 |
1.503 |
0.000 |
y |
1.503 |
-18.433 |
0.000 |
z |
0.000 |
0.000 |
-18.928 |
|
Traceless |
| x | y | z |
x |
5.797 |
1.503 |
0.000 |
y |
1.503 |
-2.527 |
0.000 |
z |
0.000 |
0.000 |
-3.270 |
|
Polar |
3z2-r2 | -6.540 |
x2-y2 | 5.550 |
xy | 1.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.053 |
0.035 |
0.000 |
y |
0.035 |
2.686 |
0.000 |
z |
0.000 |
0.000 |
1.405 |
<r2> (average value of r
2) Å
2
<r2> |
42.298 |
(<r2>)1/2 |
6.504 |