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' |
3593 |
3432 |
23.88 |
|
|
|
2 |
A' |
3490 |
3333 |
95.11 |
|
|
|
3 |
A' |
2273 |
2171 |
130.29 |
|
|
|
4 |
A' |
1647 |
1573 |
31.25 |
|
|
|
5 |
A' |
1097 |
1048 |
19.01 |
|
|
|
6 |
A' |
605 |
577 |
185.60 |
|
|
|
7 |
A' |
511 |
488 |
125.64 |
|
|
|
8 |
A' |
455 |
434 |
21.24 |
|
|
|
9 |
A" |
3684 |
3519 |
43.28 |
|
|
|
10 |
A" |
1204 |
1150 |
0.03 |
|
|
|
11 |
A" |
703 |
672 |
42.31 |
|
|
|
12 |
A" |
375 |
358 |
10.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9817.0 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 9377.2 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 |
-0.301 |
|
|
|
2 |
C |
-0.019 |
|
|
|
3 |
N |
-0.255 |
|
|
|
4 |
H |
0.266 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.008 |
-1.519 |
0.000 |
1.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.494 |
1.710 |
0.000 |
y |
1.710 |
-12.108 |
0.000 |
z |
0.000 |
0.000 |
-17.073 |
|
Traceless |
| x | y | z |
x |
-5.904 |
1.710 |
0.000 |
y |
1.710 |
6.676 |
0.000 |
z |
0.000 |
0.000 |
-0.772 |
|
Polar |
3z2-r2 | -1.544 |
x2-y2 | -8.387 |
xy | 1.710 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.057 |
-0.099 |
0.000 |
y |
-0.099 |
6.991 |
0.000 |
z |
0.000 |
0.000 |
3.177 |
<r2> (average value of r
2) Å
2
<r2> |
44.167 |
(<r2>)1/2 |
6.646 |