Vibrational Frequencies calculated at B3LYP/3-21G*
| 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 |
3174 |
3053 |
1.82 |
|
|
|
| 2 |
A1 |
3042 |
2926 |
7.99 |
|
|
|
| 3 |
A1 |
1539 |
1481 |
0.19 |
|
|
|
| 4 |
A1 |
1480 |
1424 |
0.03 |
|
|
|
| 5 |
A1 |
1395 |
1342 |
35.49 |
|
|
|
| 6 |
A1 |
1080 |
1039 |
10.86 |
|
|
|
| 7 |
A1 |
766 |
737 |
1.58 |
|
|
|
| 8 |
A1 |
355 |
342 |
0.77 |
|
|
|
| 9 |
A2 |
3106 |
2988 |
0.00 |
|
|
|
| 10 |
A2 |
1545 |
1487 |
0.00 |
|
|
|
| 11 |
A2 |
1085 |
1043 |
0.00 |
|
|
|
| 12 |
A2 |
452 |
435 |
0.00 |
|
|
|
| 13 |
A2 |
104 |
100 |
0.00 |
|
|
|
| 14 |
B1 |
3103 |
2985 |
32.00 |
|
|
|
| 15 |
B1 |
1567 |
1507 |
29.72 |
|
|
|
| 16 |
B1 |
940 |
904 |
0.07 |
|
|
|
| 17 |
B1 |
172 |
165 |
0.01 |
|
|
|
| 18 |
B2 |
3172 |
3052 |
26.74 |
|
|
|
| 19 |
B2 |
3039 |
2924 |
0.44 |
|
|
|
| 20 |
B2 |
1523 |
1465 |
16.54 |
|
|
|
| 21 |
B2 |
1404 |
1351 |
1.71 |
|
|
|
| 22 |
B2 |
1159 |
1115 |
10.56 |
|
|
|
| 23 |
B2 |
808 |
777 |
24.76 |
|
|
|
| 24 |
B2 |
593 |
570 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18300.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 17605.3 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.174 |
|
|
|
| 2 |
N |
-0.174 |
|
|
|
| 3 |
C |
-0.476 |
|
|
|
| 4 |
C |
-0.476 |
|
|
|
| 5 |
H |
0.229 |
|
|
|
| 6 |
H |
0.229 |
|
|
|
| 7 |
H |
0.211 |
|
|
|
| 8 |
H |
0.211 |
|
|
|
| 9 |
H |
0.211 |
|
|
|
| 10 |
H |
0.211 |
|
|
|
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 |
-3.491 |
3.491 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.473 |
0.000 |
0.000 |
| y |
0.000 |
-23.391 |
0.000 |
| z |
0.000 |
0.000 |
-28.836 |
|
| Traceless |
| | x | y | z |
| x |
1.640 |
0.000 |
0.000 |
| y |
0.000 |
3.264 |
0.000 |
| z |
0.000 |
0.000 |
-4.904 |
|
| Polar |
| 3z2-r2 | -9.808 |
| x2-y2 | -1.082 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.550 |
0.000 |
0.000 |
| y |
0.000 |
6.757 |
0.000 |
| z |
0.000 |
0.000 |
4.252 |
<r2> (average value of r
2) Å
2
| <r2> |
82.210 |
| (<r2>)1/2 |
9.067 |