Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3145 |
3035 |
1.15 |
|
|
|
| 2 |
A1 |
3017 |
2912 |
13.02 |
|
|
|
| 3 |
A1 |
1667 |
1609 |
11.34 |
|
|
|
| 4 |
A1 |
1473 |
1421 |
0.25 |
|
|
|
| 5 |
A1 |
1399 |
1350 |
16.67 |
|
|
|
| 6 |
A1 |
1097 |
1059 |
3.78 |
|
|
|
| 7 |
A1 |
865 |
835 |
0.05 |
|
|
|
| 8 |
A1 |
366 |
353 |
0.77 |
|
|
|
| 9 |
A2 |
3086 |
2978 |
0.00 |
|
|
|
| 10 |
A2 |
1481 |
1429 |
0.00 |
|
|
|
| 11 |
A2 |
1091 |
1052 |
0.00 |
|
|
|
| 12 |
A2 |
480 |
463 |
0.00 |
|
|
|
| 13 |
A2 |
81 |
79 |
0.00 |
|
|
|
| 14 |
B1 |
3081 |
2973 |
31.06 |
|
|
|
| 15 |
B1 |
1505 |
1453 |
17.34 |
|
|
|
| 16 |
B1 |
940 |
907 |
1.90 |
|
|
|
| 17 |
B1 |
191 |
184 |
0.05 |
|
|
|
| 18 |
B2 |
3144 |
3034 |
34.81 |
|
|
|
| 19 |
B2 |
3017 |
2911 |
1.77 |
|
|
|
| 20 |
B2 |
1461 |
1410 |
8.49 |
|
|
|
| 21 |
B2 |
1382 |
1334 |
3.84 |
|
|
|
| 22 |
B2 |
1179 |
1138 |
19.09 |
|
|
|
| 23 |
B2 |
941 |
908 |
18.18 |
|
|
|
| 24 |
B2 |
630 |
608 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18358.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 17715.7 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 B3LYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.088 |
|
|
|
| 2 |
N |
-0.088 |
|
|
|
| 3 |
C |
-0.323 |
|
|
|
| 4 |
C |
-0.323 |
|
|
|
| 5 |
H |
0.138 |
|
|
|
| 6 |
H |
0.138 |
|
|
|
| 7 |
H |
0.137 |
|
|
|
| 8 |
H |
0.137 |
|
|
|
| 9 |
H |
0.137 |
|
|
|
| 10 |
H |
0.137 |
|
|
|
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 |
2.999 |
2.999 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
79.827 |
| (<r2>)1/2 |
8.935 |