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' |
3264 |
3109 |
10.45 |
|
|
|
2 |
A' |
3239 |
3085 |
7.30 |
|
|
|
3 |
A' |
3081 |
2935 |
1.66 |
|
|
|
4 |
A' |
1696 |
1615 |
53.83 |
|
|
|
5 |
A' |
1597 |
1521 |
16.52 |
|
|
|
6 |
A' |
1421 |
1354 |
23.26 |
|
|
|
7 |
A' |
1340 |
1277 |
30.10 |
|
|
|
8 |
A' |
1322 |
1260 |
7.45 |
|
|
|
9 |
A' |
1278 |
1217 |
5.30 |
|
|
|
10 |
A' |
1064 |
1014 |
58.53 |
|
|
|
11 |
A' |
1030 |
981 |
19.30 |
|
|
|
12 |
A' |
953 |
908 |
2.99 |
|
|
|
13 |
A' |
894 |
851 |
2.01 |
|
|
|
14 |
A' |
887 |
845 |
10.98 |
|
|
|
15 |
A" |
3125 |
2977 |
0.57 |
|
|
|
16 |
A" |
1172 |
1116 |
0.25 |
|
|
|
17 |
A" |
1017 |
969 |
17.26 |
|
|
|
18 |
A" |
974 |
928 |
0.08 |
|
|
|
19 |
A" |
767 |
731 |
5.76 |
|
|
|
20 |
A" |
571 |
544 |
24.87 |
|
|
|
21 |
A" |
373 |
355 |
7.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15531.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 14795.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.229 |
|
|
|
2 |
C |
0.015 |
|
|
|
3 |
N |
-0.246 |
|
|
|
4 |
C |
-0.274 |
|
|
|
5 |
C |
-0.007 |
|
|
|
6 |
H |
0.167 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.019 |
-2.283 |
0.000 |
2.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.997 |
-0.688 |
0.000 |
y |
-0.688 |
-23.717 |
0.000 |
z |
0.000 |
0.000 |
-29.127 |
|
Traceless |
| x | y | z |
x |
-9.576 |
-0.688 |
0.000 |
y |
-0.688 |
8.845 |
0.000 |
z |
0.000 |
0.000 |
0.730 |
|
Polar |
3z2-r2 | 1.461 |
x2-y2 | -12.281 |
xy | -0.688 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.094 |
-0.376 |
0.000 |
y |
-0.376 |
7.375 |
0.000 |
z |
0.000 |
0.000 |
3.657 |
<r2> (average value of r
2) Å
2
<r2> |
81.520 |
(<r2>)1/2 |
9.029 |