Vibrational Frequencies calculated at wB97X-D/CEP-121G
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 |
3670 |
3670 |
0.01 |
|
|
|
2 |
A |
3525 |
3525 |
3.43 |
|
|
|
3 |
A |
3053 |
3053 |
64.28 |
|
|
|
4 |
A |
1682 |
1682 |
64.71 |
|
|
|
5 |
A |
1317 |
1317 |
12.00 |
|
|
|
6 |
A |
918 |
918 |
6.90 |
|
|
|
7 |
A |
658 |
658 |
122.23 |
|
|
|
8 |
A |
529 |
529 |
8.75 |
|
|
|
9 |
A |
319 |
319 |
27.40 |
|
|
|
10 |
E |
3671 |
3671 |
0.10 |
|
|
|
10 |
E |
3671 |
3671 |
0.10 |
|
|
|
11 |
E |
3528 |
3528 |
1.38 |
|
|
|
11 |
E |
3528 |
3528 |
1.36 |
|
|
|
12 |
E |
1682 |
1682 |
55.04 |
|
|
|
12 |
E |
1682 |
1682 |
55.05 |
|
|
|
13 |
E |
1418 |
1418 |
31.25 |
|
|
|
13 |
E |
1418 |
1418 |
31.19 |
|
|
|
14 |
E |
1241 |
1241 |
80.17 |
|
|
|
14 |
E |
1241 |
1241 |
80.14 |
|
|
|
15 |
E |
1041 |
1041 |
29.91 |
|
|
|
15 |
E |
1041 |
1041 |
29.89 |
|
|
|
16 |
E |
643 |
643 |
335.11 |
|
|
|
16 |
E |
643 |
643 |
334.96 |
|
|
|
17 |
E |
423 |
423 |
83.50 |
|
|
|
17 |
E |
423 |
423 |
83.48 |
|
|
|
18 |
E |
194 |
194 |
44.81 |
|
|
|
18 |
E |
194 |
194 |
44.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21674.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21674.7 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.129 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
N |
-0.555 |
|
|
|
4 |
N |
-0.555 |
|
|
|
5 |
N |
-0.555 |
|
|
|
6 |
H |
0.282 |
|
|
|
7 |
H |
0.282 |
|
|
|
8 |
H |
0.282 |
|
|
|
9 |
H |
0.260 |
|
|
|
10 |
H |
0.260 |
|
|
|
11 |
H |
0.260 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.044 |
2.044 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.396 |
0.000 |
0.000 |
y |
0.000 |
-26.396 |
0.000 |
z |
0.000 |
0.000 |
-22.624 |
|
Traceless |
| x | y | z |
x |
-1.886 |
0.000 |
0.000 |
y |
0.000 |
-1.886 |
0.000 |
z |
0.000 |
0.000 |
3.773 |
|
Polar |
3z2-r2 | 7.545 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.268 |
-0.001 |
-0.000 |
y |
-0.001 |
5.267 |
0.000 |
z |
-0.000 |
0.000 |
5.096 |
<r2> (average value of r
2) Å
2
<r2> |
71.943 |
(<r2>)1/2 |
8.482 |