Vibrational Frequencies calculated at wB97X-D/6-311G**
| 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' |
3575 |
3419 |
0.12 |
|
|
|
| 2 |
A' |
3121 |
2985 |
40.67 |
|
|
|
| 3 |
A' |
3069 |
2936 |
60.91 |
|
|
|
| 4 |
A' |
2948 |
2820 |
160.35 |
|
|
|
| 5 |
A' |
1526 |
1459 |
2.90 |
|
|
|
| 6 |
A' |
1501 |
1435 |
14.01 |
|
|
|
| 7 |
A' |
1475 |
1410 |
1.32 |
|
|
|
| 8 |
A' |
1277 |
1221 |
0.08 |
|
|
|
| 9 |
A' |
1195 |
1143 |
7.93 |
|
|
|
| 10 |
A' |
966 |
924 |
4.39 |
|
|
|
| 11 |
A' |
795 |
761 |
120.11 |
|
|
|
| 12 |
A' |
391 |
374 |
6.06 |
|
|
|
| 13 |
A' |
275 |
263 |
2.93 |
|
|
|
| 14 |
A" |
3120 |
2984 |
27.54 |
|
|
|
| 15 |
A" |
3070 |
2936 |
24.83 |
|
|
|
| 16 |
A" |
2945 |
2817 |
48.26 |
|
|
|
| 17 |
A" |
1531 |
1464 |
15.29 |
|
|
|
| 18 |
A" |
1497 |
1432 |
1.99 |
|
|
|
| 19 |
A" |
1483 |
1418 |
7.74 |
|
|
|
| 20 |
A" |
1446 |
1383 |
0.31 |
|
|
|
| 21 |
A" |
1206 |
1153 |
30.36 |
|
|
|
| 22 |
A" |
1110 |
1061 |
0.78 |
|
|
|
| 23 |
A" |
1046 |
1000 |
7.33 |
|
|
|
| 24 |
A" |
239 |
228 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20401.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19514.2 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.401 |
|
|
|
| 2 |
H |
0.193 |
|
|
|
| 3 |
C |
-0.217 |
|
|
|
| 4 |
C |
-0.217 |
|
|
|
| 5 |
H |
0.085 |
|
|
|
| 6 |
H |
0.085 |
|
|
|
| 7 |
H |
0.117 |
|
|
|
| 8 |
H |
0.117 |
|
|
|
| 9 |
H |
0.118 |
|
|
|
| 10 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.951 |
-0.376 |
0.000 |
1.023 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.725 |
-2.111 |
0.000 |
| y |
-2.111 |
-21.221 |
0.000 |
| z |
0.000 |
0.000 |
-19.568 |
|
| Traceless |
| | x | y | z |
| x |
-0.331 |
-2.111 |
0.000 |
| y |
-2.111 |
-1.075 |
0.000 |
| z |
0.000 |
0.000 |
1.405 |
|
| Polar |
| 3z2-r2 | 2.811 |
| x2-y2 | 0.496 |
| xy | -2.111 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.395 |
-0.076 |
0.000 |
| y |
-0.076 |
4.611 |
0.000 |
| z |
0.000 |
0.000 |
5.384 |
<r2> (average value of r
2) Å
2
| <r2> |
56.971 |
| (<r2>)1/2 |
7.548 |