Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3610 |
3448 |
22.28 |
83.53 |
0.66 |
0.80 |
2 |
A' |
3473 |
3317 |
3.73 |
241.16 |
0.22 |
0.37 |
3 |
A' |
2951 |
2819 |
96.20 |
153.24 |
0.46 |
0.63 |
4 |
A' |
1699 |
1623 |
20.50 |
15.50 |
0.53 |
0.69 |
5 |
A' |
1460 |
1395 |
14.48 |
9.56 |
0.25 |
0.40 |
6 |
A' |
1401 |
1338 |
18.48 |
2.54 |
0.71 |
0.83 |
7 |
A' |
1087 |
1038 |
21.43 |
6.04 |
0.49 |
0.65 |
8 |
A" |
1162 |
1110 |
11.13 |
1.86 |
0.75 |
0.86 |
9 |
A" |
813 |
776 |
157.29 |
0.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8827.5 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 8432.1 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.246 |
|
|
|
2 |
N |
-0.146 |
|
|
|
3 |
H |
0.066 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.385 |
-3.303 |
0.000 |
3.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.076 |
-2.344 |
0.000 |
y |
-2.344 |
-13.618 |
0.000 |
z |
0.000 |
0.000 |
-13.846 |
|
Traceless |
| x | y | z |
x |
1.656 |
-2.344 |
0.000 |
y |
-2.344 |
-0.657 |
0.000 |
z |
0.000 |
0.000 |
-0.999 |
|
Polar |
3z2-r2 | -1.998 |
x2-y2 | 1.542 |
xy | -2.344 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.347 |
-0.097 |
0.000 |
y |
-0.097 |
4.269 |
0.000 |
z |
0.000 |
0.000 |
2.399 |
<r2> (average value of r
2) Å
2
<r2> |
19.809 |
(<r2>)1/2 |
4.451 |