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' |
3635 |
3462 |
30.93 |
64.67 |
0.71 |
0.83 |
| 2 |
A' |
3481 |
3315 |
2.37 |
237.41 |
0.23 |
0.38 |
| 3 |
A' |
2956 |
2815 |
115.53 |
143.50 |
0.61 |
0.75 |
| 4 |
A' |
1717 |
1635 |
20.53 |
16.64 |
0.66 |
0.79 |
| 5 |
A' |
1455 |
1385 |
24.05 |
12.73 |
0.30 |
0.46 |
| 6 |
A' |
1405 |
1338 |
39.78 |
3.17 |
0.46 |
0.63 |
| 7 |
A' |
1092 |
1040 |
21.78 |
4.95 |
0.61 |
0.76 |
| 8 |
A" |
1158 |
1103 |
11.80 |
1.10 |
0.75 |
0.86 |
| 9 |
A" |
822 |
783 |
193.62 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8860.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8437.5 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.192 |
|
|
|
| 2 |
N |
-0.521 |
|
|
|
| 3 |
H |
0.082 |
|
|
|
| 4 |
H |
0.297 |
|
|
|
| 5 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.530 |
-3.396 |
0.000 |
3.725 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.219 |
-2.479 |
0.000 |
| y |
-2.479 |
-13.812 |
0.000 |
| z |
0.000 |
0.000 |
-14.155 |
|
| Traceless |
| | x | y | z |
| x |
1.764 |
-2.479 |
0.000 |
| y |
-2.479 |
-0.625 |
0.000 |
| z |
0.000 |
0.000 |
-1.139 |
|
| Polar |
| 3z2-r2 | -2.278 |
| x2-y2 | 1.592 |
| xy | -2.479 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.232 |
-0.007 |
0.000 |
| y |
-0.007 |
4.393 |
0.000 |
| z |
0.000 |
0.000 |
2.406 |
<r2> (average value of r
2) Å
2
| <r2> |
20.074 |
| (<r2>)1/2 |
4.480 |