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' |
3599 |
3437 |
171.11 |
317.09 |
0.30 |
0.46 |
2 |
A' |
2390 |
2283 |
12.74 |
237.43 |
0.10 |
0.19 |
3 |
A' |
2185 |
2087 |
682.97 |
8.18 |
0.40 |
0.57 |
4 |
A' |
1361 |
1300 |
1.19 |
45.02 |
0.19 |
0.32 |
5 |
A' |
831 |
794 |
458.52 |
5.75 |
0.70 |
0.82 |
6 |
A' |
662 |
632 |
2.55 |
15.31 |
0.07 |
0.13 |
7 |
A' |
623 |
595 |
20.57 |
4.56 |
0.63 |
0.77 |
8 |
A' |
599 |
572 |
0.59 |
0.19 |
0.59 |
0.74 |
9 |
A' |
457 |
437 |
39.08 |
1.20 |
0.38 |
0.55 |
10 |
A' |
176 |
168 |
7.65 |
0.21 |
0.71 |
0.83 |
11 |
A' |
137 |
131 |
9.80 |
8.40 |
0.73 |
0.84 |
12 |
A" |
2381 |
2275 |
33.64 |
174.16 |
0.75 |
0.86 |
13 |
A" |
1240 |
1184 |
1.16 |
10.00 |
0.75 |
0.86 |
14 |
A" |
748 |
715 |
81.86 |
0.40 |
0.75 |
0.86 |
15 |
A" |
642 |
613 |
5.39 |
1.13 |
0.75 |
0.86 |
16 |
A" |
426 |
407 |
7.47 |
4.31 |
0.75 |
0.86 |
17 |
A" |
399 |
382 |
0.67 |
0.23 |
0.75 |
0.86 |
18 |
A" |
135 |
129 |
0.01 |
9.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9494.4 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 9069.0 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.259 |
|
|
|
2 |
C |
0.083 |
|
|
|
3 |
N |
-0.093 |
|
|
|
4 |
C |
-0.245 |
|
|
|
5 |
C |
-0.245 |
|
|
|
6 |
N |
0.017 |
|
|
|
7 |
N |
0.017 |
|
|
|
8 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.332 |
5.402 |
0.000 |
5.564 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.789 |
-4.575 |
0.000 |
y |
-4.575 |
-34.643 |
0.000 |
z |
0.000 |
0.000 |
-52.994 |
|
Traceless |
| x | y | z |
x |
6.030 |
-4.575 |
0.000 |
y |
-4.575 |
10.749 |
0.000 |
z |
0.000 |
0.000 |
-16.778 |
|
Polar |
3z2-r2 | -33.557 |
x2-y2 | -3.146 |
xy | -4.575 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.027 |
0.016 |
0.000 |
y |
0.016 |
12.538 |
0.000 |
z |
0.000 |
0.000 |
9.924 |
<r2> (average value of r
2) Å
2
<r2> |
208.689 |
(<r2>)1/2 |
14.446 |