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' |
3509 |
3342 |
0.76 |
|
|
|
2 |
A' |
3176 |
3025 |
30.32 |
|
|
|
3 |
A' |
3061 |
2915 |
46.79 |
|
|
|
4 |
A' |
1746 |
1663 |
27.96 |
|
|
|
5 |
A' |
1507 |
1436 |
5.61 |
|
|
|
6 |
A' |
1376 |
1311 |
32.62 |
|
|
|
7 |
A' |
1083 |
1032 |
37.55 |
|
|
|
8 |
A" |
1171 |
1115 |
56.29 |
|
|
|
9 |
A" |
1110 |
1057 |
18.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8870.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8447.0 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.171 |
|
|
|
2 |
N |
-0.373 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
H |
0.262 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.596 |
1.631 |
0.000 |
2.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.664 |
2.255 |
0.000 |
y |
2.255 |
-12.855 |
0.000 |
z |
0.000 |
0.000 |
-13.771 |
|
Traceless |
| x | y | z |
x |
1.649 |
2.255 |
0.000 |
y |
2.255 |
-0.138 |
0.000 |
z |
0.000 |
0.000 |
-1.511 |
|
Polar |
3z2-r2 | -3.022 |
x2-y2 | 1.191 |
xy | 2.255 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.768 |
0.111 |
0.000 |
y |
0.111 |
4.152 |
0.000 |
z |
0.000 |
0.000 |
1.904 |
<r2> (average value of r
2) Å
2
<r2> |
19.677 |
(<r2>)1/2 |
4.436 |