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' |
3543 |
3384 |
32.28 |
|
|
|
2 |
A' |
3196 |
3053 |
11.19 |
|
|
|
3 |
A' |
2144 |
2048 |
462.21 |
|
|
|
4 |
A' |
1450 |
1385 |
4.76 |
|
|
|
5 |
A' |
1177 |
1124 |
19.26 |
|
|
|
6 |
A' |
1028 |
982 |
211.60 |
|
|
|
7 |
A' |
727 |
695 |
97.00 |
|
|
|
8 |
A' |
492 |
470 |
24.86 |
|
|
|
9 |
A" |
3293 |
3145 |
1.80 |
|
|
|
10 |
A" |
1010 |
965 |
0.20 |
|
|
|
11 |
A" |
908 |
867 |
55.60 |
|
|
|
12 |
A" |
427 |
408 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9696.7 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 9262.2 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 |
-0.248 |
|
|
|
2 |
C |
0.063 |
|
|
|
3 |
N |
-0.209 |
|
|
|
4 |
H |
0.113 |
|
|
|
5 |
H |
0.113 |
|
|
|
6 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.458 |
-0.395 |
0.000 |
1.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.468 |
2.947 |
0.000 |
y |
2.947 |
-16.264 |
0.000 |
z |
0.000 |
0.000 |
-17.240 |
|
Traceless |
| x | y | z |
x |
-2.717 |
2.947 |
0.000 |
y |
2.947 |
2.090 |
0.000 |
z |
0.000 |
0.000 |
0.626 |
|
Polar |
3z2-r2 | 1.253 |
x2-y2 | -3.205 |
xy | 2.947 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.276 |
-0.002 |
0.000 |
y |
-0.002 |
7.792 |
0.000 |
z |
0.000 |
0.000 |
3.175 |
<r2> (average value of r
2) Å
2
<r2> |
43.675 |
(<r2>)1/2 |
6.609 |