Vibrational Frequencies calculated at B3LYP/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 |
3511 |
3393 |
0.78 |
|
|
|
| 2 |
A |
3095 |
2991 |
3.63 |
|
|
|
| 3 |
A |
3054 |
2951 |
3.32 |
|
|
|
| 4 |
A |
2976 |
2876 |
142.64 |
|
|
|
| 5 |
A |
1575 |
1522 |
1.43 |
|
|
|
| 6 |
A |
1537 |
1485 |
1.10 |
|
|
|
| 7 |
A |
1506 |
1455 |
0.00 |
|
|
|
| 8 |
A |
1462 |
1413 |
0.03 |
|
|
|
| 9 |
A |
1268 |
1226 |
13.51 |
|
|
|
| 10 |
A |
1147 |
1108 |
0.07 |
|
|
|
| 11 |
A |
1123 |
1085 |
2.10 |
|
|
|
| 12 |
A |
941 |
909 |
23.14 |
|
|
|
| 13 |
A |
724 |
699 |
156.10 |
|
|
|
| 14 |
A |
339 |
327 |
10.26 |
|
|
|
| 15 |
A |
302 |
292 |
0.35 |
|
|
|
| 16 |
A |
186 |
180 |
0.45 |
|
|
|
| 17 |
B |
3529 |
3410 |
2.52 |
|
|
|
| 18 |
B |
3095 |
2991 |
71.71 |
|
|
|
| 19 |
B |
3055 |
2952 |
88.53 |
|
|
|
| 20 |
B |
2959 |
2859 |
13.75 |
|
|
|
| 21 |
B |
1539 |
1487 |
11.87 |
|
|
|
| 22 |
B |
1500 |
1450 |
18.25 |
|
|
|
| 23 |
B |
1482 |
1432 |
0.69 |
|
|
|
| 24 |
B |
1448 |
1400 |
0.87 |
|
|
|
| 25 |
B |
1178 |
1138 |
4.28 |
|
|
|
| 26 |
B |
1141 |
1103 |
17.57 |
|
|
|
| 27 |
B |
1015 |
981 |
0.08 |
|
|
|
| 28 |
B |
758 |
733 |
38.17 |
|
|
|
| 29 |
B |
506 |
489 |
2.83 |
|
|
|
| 30 |
B |
223 |
216 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24087.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 23275.5 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 B3LYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.416 |
|
|
|
| 2 |
N |
-0.416 |
|
|
|
| 3 |
C |
-0.491 |
|
|
|
| 4 |
C |
-0.491 |
|
|
|
| 5 |
H |
0.308 |
|
|
|
| 6 |
H |
0.308 |
|
|
|
| 7 |
H |
0.209 |
|
|
|
| 8 |
H |
0.186 |
|
|
|
| 9 |
H |
0.204 |
|
|
|
| 10 |
H |
0.209 |
|
|
|
| 11 |
H |
0.186 |
|
|
|
| 12 |
H |
0.204 |
|
|
|
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 |
1.480 |
1.480 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.119 |
-1.888 |
0.000 |
| y |
-1.888 |
-26.214 |
0.000 |
| z |
0.000 |
0.000 |
-29.876 |
|
| Traceless |
| | x | y | z |
| x |
3.926 |
-1.888 |
0.000 |
| y |
-1.888 |
0.784 |
0.000 |
| z |
0.000 |
0.000 |
-4.710 |
|
| Polar |
| 3z2-r2 | -9.421 |
| x2-y2 | 2.095 |
| xy | -1.888 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.366 |
-0.192 |
0.000 |
| y |
-0.192 |
6.866 |
0.000 |
| z |
0.000 |
0.000 |
5.438 |
<r2> (average value of r
2) Å
2
| <r2> |
92.431 |
| (<r2>)1/2 |
9.614 |