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' |
2992 |
2849 |
113.72 |
204.22 |
0.41 |
0.59 |
2 |
A' |
1741 |
1658 |
70.10 |
16.19 |
0.63 |
0.78 |
3 |
A' |
1583 |
1508 |
11.09 |
11.69 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 3157.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3007.0 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 |
H |
0.250 |
|
|
|
2 |
N |
-0.222 |
|
|
|
3 |
O |
-0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.593 |
1.007 |
0.000 |
1.884 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.135 |
-1.611 |
0.000 |
y |
-1.611 |
-12.027 |
0.000 |
z |
0.000 |
0.000 |
-10.589 |
|
Traceless |
| x | y | z |
x |
0.174 |
-1.611 |
0.000 |
y |
-1.611 |
-1.165 |
0.000 |
z |
0.000 |
0.000 |
0.992 |
|
Polar |
3z2-r2 | 1.983 |
x2-y2 | 0.892 |
xy | -1.611 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.784 |
-0.352 |
0.000 |
y |
-0.352 |
2.486 |
0.000 |
z |
0.000 |
0.000 |
1.130 |
<r2> (average value of r
2) Å
2
<r2> |
14.257 |
(<r2>)1/2 |
3.776 |