Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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' |
3529 |
3362 |
2.20 |
|
|
|
2 |
A' |
3080 |
2934 |
10.83 |
|
|
|
3 |
A' |
2384 |
2271 |
2.71 |
|
|
|
4 |
A' |
1668 |
1589 |
20.25 |
|
|
|
5 |
A' |
1451 |
1382 |
8.08 |
|
|
|
6 |
A' |
1360 |
1295 |
13.08 |
|
|
|
7 |
A' |
1147 |
1093 |
11.95 |
|
|
|
8 |
A' |
951 |
906 |
132.13 |
|
|
|
9 |
A' |
863 |
822 |
54.07 |
|
|
|
10 |
A' |
578 |
551 |
9.69 |
|
|
|
11 |
A' |
214 |
204 |
11.03 |
|
|
|
12 |
A" |
3610 |
3439 |
6.55 |
|
|
|
13 |
A" |
3132 |
2983 |
3.20 |
|
|
|
14 |
A" |
1390 |
1324 |
0.12 |
|
|
|
15 |
A" |
1196 |
1139 |
0.04 |
|
|
|
16 |
A" |
901 |
858 |
0.02 |
|
|
|
17 |
A" |
406 |
387 |
15.21 |
|
|
|
18 |
A" |
281 |
267 |
44.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14070.7 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 13403.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.215 |
|
|
|
2 |
C |
0.054 |
|
|
|
3 |
C |
-0.125 |
|
|
|
4 |
N |
-0.118 |
|
|
|
5 |
H |
0.108 |
|
|
|
6 |
H |
0.108 |
|
|
|
7 |
H |
0.095 |
|
|
|
8 |
H |
0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.604 |
1.991 |
0.000 |
2.557 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.760 |
6.579 |
0.000 |
y |
6.579 |
-28.966 |
0.000 |
z |
0.000 |
0.000 |
-21.473 |
|
Traceless |
| x | y | z |
x |
-0.540 |
6.579 |
0.000 |
y |
6.579 |
-5.350 |
0.000 |
z |
0.000 |
0.000 |
5.890 |
|
Polar |
3z2-r2 | 11.780 |
x2-y2 | 3.206 |
xy | 6.579 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.726 |
-0.884 |
0.000 |
y |
-0.884 |
5.167 |
0.000 |
z |
0.000 |
0.000 |
3.648 |
<r2> (average value of r
2) Å
2
<r2> |
82.591 |
(<r2>)1/2 |
9.088 |