Vibrational Frequencies calculated at wB97X-D/CEP-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' |
3569 |
3569 |
17.41 |
|
|
|
2 |
A' |
3219 |
3219 |
5.68 |
|
|
|
3 |
A' |
2116 |
2116 |
387.30 |
|
|
|
4 |
A' |
1459 |
1459 |
8.10 |
|
|
|
5 |
A' |
1157 |
1157 |
12.75 |
|
|
|
6 |
A' |
934 |
934 |
371.58 |
|
|
|
7 |
A' |
794 |
794 |
178.63 |
|
|
|
8 |
A' |
458 |
458 |
25.97 |
|
|
|
9 |
A" |
3321 |
3321 |
1.48 |
|
|
|
10 |
A" |
1020 |
1020 |
1.27 |
|
|
|
11 |
A" |
908 |
908 |
87.07 |
|
|
|
12 |
A" |
405 |
405 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9679.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9679.5 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.601 |
|
|
|
2 |
C |
-0.192 |
|
|
|
3 |
N |
0.066 |
|
|
|
4 |
H |
0.212 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.303 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.858 |
0.203 |
0.000 |
1.869 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.539 |
2.134 |
0.000 |
y |
2.134 |
-14.219 |
0.000 |
z |
0.000 |
0.000 |
-17.017 |
|
Traceless |
| x | y | z |
x |
-5.921 |
2.134 |
0.000 |
y |
2.134 |
5.059 |
0.000 |
z |
0.000 |
0.000 |
0.862 |
|
Polar |
3z2-r2 | 1.724 |
x2-y2 | -7.320 |
xy | 2.134 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.538 |
-1.456 |
0.000 |
y |
-1.456 |
7.479 |
0.000 |
z |
0.000 |
0.000 |
2.313 |
<r2> (average value of r
2) Å
2
<r2> |
38.931 |
(<r2>)1/2 |
6.239 |