Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
| 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' |
3531 |
3415 |
0.62 |
|
|
|
| 2 |
A' |
3089 |
2987 |
32.09 |
|
|
|
| 3 |
A' |
3041 |
2941 |
44.90 |
|
|
|
| 4 |
A' |
2927 |
2830 |
160.15 |
|
|
|
| 5 |
A' |
1518 |
1468 |
3.36 |
|
|
|
| 6 |
A' |
1496 |
1447 |
12.44 |
|
|
|
| 7 |
A' |
1470 |
1422 |
0.64 |
|
|
|
| 8 |
A' |
1267 |
1225 |
0.10 |
|
|
|
| 9 |
A' |
1185 |
1146 |
7.44 |
|
|
|
| 10 |
A' |
937 |
906 |
4.31 |
|
|
|
| 11 |
A' |
757 |
732 |
109.22 |
|
|
|
| 12 |
A' |
382 |
369 |
5.95 |
|
|
|
| 13 |
A' |
257 |
249 |
2.22 |
|
|
|
| 14 |
A" |
3089 |
2987 |
25.68 |
|
|
|
| 15 |
A" |
3042 |
2941 |
23.90 |
|
|
|
| 16 |
A" |
2924 |
2827 |
49.86 |
|
|
|
| 17 |
A" |
1517 |
1467 |
13.28 |
|
|
|
| 18 |
A" |
1489 |
1439 |
2.97 |
|
|
|
| 19 |
A" |
1476 |
1427 |
4.59 |
|
|
|
| 20 |
A" |
1445 |
1397 |
1.80 |
|
|
|
| 21 |
A" |
1167 |
1128 |
31.88 |
|
|
|
| 22 |
A" |
1101 |
1065 |
0.05 |
|
|
|
| 23 |
A" |
1036 |
1002 |
8.96 |
|
|
|
| 24 |
A" |
229 |
221 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20185.0 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 19518.9 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.752 |
|
|
|
| 2 |
H |
0.186 |
|
|
|
| 3 |
C |
-0.095 |
|
|
|
| 4 |
C |
-0.095 |
|
|
|
| 5 |
H |
0.118 |
|
|
|
| 6 |
H |
0.118 |
|
|
|
| 7 |
H |
0.131 |
|
|
|
| 8 |
H |
0.131 |
|
|
|
| 9 |
H |
0.129 |
|
|
|
| 10 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.913 |
-0.353 |
0.000 |
0.979 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.042 |
0.117 |
0.000 |
| y |
0.117 |
5.494 |
0.000 |
| z |
0.000 |
0.000 |
6.271 |
<r2> (average value of r
2) Å
2
| <r2> |
57.590 |
| (<r2>)1/2 |
7.589 |