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' |
3694 |
3694 |
54.73 |
|
|
|
2 |
A' |
3279 |
3279 |
8.53 |
|
|
|
3 |
A' |
3254 |
3254 |
4.81 |
|
|
|
4 |
A' |
3251 |
3251 |
14.92 |
|
|
|
5 |
A' |
1566 |
1566 |
13.35 |
|
|
|
6 |
A' |
1508 |
1508 |
21.37 |
|
|
|
7 |
A' |
1441 |
1441 |
16.64 |
|
|
|
8 |
A' |
1377 |
1377 |
7.32 |
|
|
|
9 |
A' |
1282 |
1282 |
0.28 |
|
|
|
10 |
A' |
1170 |
1170 |
4.70 |
|
|
|
11 |
A' |
1148 |
1148 |
4.58 |
|
|
|
12 |
A' |
1097 |
1097 |
28.91 |
|
|
|
13 |
A' |
1077 |
1077 |
36.34 |
|
|
|
14 |
A' |
937 |
937 |
2.75 |
|
|
|
15 |
A' |
896 |
896 |
7.22 |
|
|
|
16 |
A" |
880 |
880 |
6.63 |
|
|
|
17 |
A" |
816 |
816 |
40.94 |
|
|
|
18 |
A" |
726 |
726 |
47.36 |
|
|
|
19 |
A" |
678 |
678 |
3.05 |
|
|
|
20 |
A" |
641 |
641 |
10.31 |
|
|
|
21 |
A" |
515 |
515 |
105.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15616.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15616.0 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.166 |
|
|
|
2 |
C |
-0.277 |
|
|
|
3 |
C |
-0.279 |
|
|
|
4 |
N |
-0.044 |
|
|
|
5 |
C |
-0.208 |
|
|
|
6 |
H |
0.365 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.220 |
|
|
|
9 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.154 |
3.764 |
0.000 |
3.937 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.082 |
-3.401 |
0.000 |
y |
-3.401 |
-24.882 |
0.000 |
z |
0.000 |
0.000 |
-31.829 |
|
Traceless |
| x | y | z |
x |
2.274 |
-3.401 |
0.000 |
y |
-3.401 |
4.074 |
0.000 |
z |
0.000 |
0.000 |
-6.347 |
|
Polar |
3z2-r2 | -12.694 |
x2-y2 | -1.200 |
xy | -3.401 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.596 |
-0.142 |
0.000 |
y |
-0.142 |
7.235 |
0.000 |
z |
0.000 |
0.000 |
3.782 |
<r2> (average value of r
2) Å
2
<r2> |
66.624 |
(<r2>)1/2 |
8.162 |