Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3609 |
3437 |
27.01 |
|
|
|
2 |
A' |
3505 |
3338 |
94.00 |
|
|
|
3 |
A' |
2276 |
2168 |
140.87 |
|
|
|
4 |
A' |
1652 |
1573 |
39.48 |
|
|
|
5 |
A' |
1104 |
1051 |
21.50 |
|
|
|
6 |
A' |
581 |
553 |
187.33 |
|
|
|
7 |
A' |
490 |
467 |
193.68 |
|
|
|
8 |
A' |
434 |
413 |
15.05 |
|
|
|
9 |
A" |
3714 |
3537 |
50.70 |
|
|
|
10 |
A" |
1197 |
1140 |
0.17 |
|
|
|
11 |
A" |
683 |
650 |
53.98 |
|
|
|
12 |
A" |
376 |
358 |
10.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9809.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9341.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.210 |
|
|
|
2 |
C |
-0.366 |
|
|
|
3 |
N |
-0.729 |
|
|
|
4 |
H |
0.235 |
|
|
|
5 |
H |
0.325 |
|
|
|
6 |
H |
0.325 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.083 |
-1.509 |
0.000 |
1.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.980 |
1.723 |
0.000 |
y |
1.723 |
-12.002 |
0.000 |
z |
0.000 |
0.000 |
-17.129 |
|
Traceless |
| x | y | z |
x |
-6.414 |
1.723 |
0.000 |
y |
1.723 |
7.052 |
0.000 |
z |
0.000 |
0.000 |
-0.638 |
|
Polar |
3z2-r2 | -1.276 |
x2-y2 | -8.978 |
xy | 1.723 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.899 |
-0.208 |
0.000 |
y |
-0.208 |
7.087 |
0.000 |
z |
0.000 |
0.000 |
2.836 |
<r2> (average value of r
2) Å
2
<r2> |
44.650 |
(<r2>)1/2 |
6.682 |