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 |
A |
3416 |
3286 |
1.98 |
|
|
|
| 2 |
A |
3114 |
2996 |
2.10 |
|
|
|
| 3 |
A |
3073 |
2956 |
4.34 |
|
|
|
| 4 |
A |
2988 |
2875 |
115.82 |
|
|
|
| 5 |
A |
1585 |
1525 |
2.03 |
|
|
|
| 6 |
A |
1555 |
1496 |
0.06 |
|
|
|
| 7 |
A |
1547 |
1489 |
1.36 |
|
|
|
| 8 |
A |
1486 |
1430 |
0.02 |
|
|
|
| 9 |
A |
1250 |
1203 |
15.17 |
|
|
|
| 10 |
A |
1140 |
1096 |
5.52 |
|
|
|
| 11 |
A |
1074 |
1034 |
1.90 |
|
|
|
| 12 |
A |
938 |
902 |
35.04 |
|
|
|
| 13 |
A |
614 |
591 |
152.60 |
|
|
|
| 14 |
A |
326 |
313 |
14.00 |
|
|
|
| 15 |
A |
278 |
267 |
1.42 |
|
|
|
| 16 |
A |
162 |
156 |
0.50 |
|
|
|
| 17 |
B |
3436 |
3305 |
0.88 |
|
|
|
| 18 |
B |
3114 |
2996 |
49.53 |
|
|
|
| 19 |
B |
3074 |
2957 |
68.17 |
|
|
|
| 20 |
B |
2970 |
2857 |
9.75 |
|
|
|
| 21 |
B |
1584 |
1524 |
12.02 |
|
|
|
| 22 |
B |
1547 |
1488 |
19.31 |
|
|
|
| 23 |
B |
1470 |
1414 |
0.49 |
|
|
|
| 24 |
B |
1461 |
1405 |
0.97 |
|
|
|
| 25 |
B |
1162 |
1118 |
7.54 |
|
|
|
| 26 |
B |
1130 |
1087 |
22.47 |
|
|
|
| 27 |
B |
978 |
941 |
1.05 |
|
|
|
| 28 |
B |
691 |
665 |
39.16 |
|
|
|
| 29 |
B |
469 |
452 |
5.28 |
|
|
|
| 30 |
B |
217 |
209 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23924.2 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23015.1 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 |
-0.435 |
|
|
|
| 2 |
N |
-0.435 |
|
|
|
| 3 |
C |
-0.409 |
|
|
|
| 4 |
C |
-0.409 |
|
|
|
| 5 |
H |
0.286 |
|
|
|
| 6 |
H |
0.286 |
|
|
|
| 7 |
H |
0.199 |
|
|
|
| 8 |
H |
0.164 |
|
|
|
| 9 |
H |
0.195 |
|
|
|
| 10 |
H |
0.199 |
|
|
|
| 11 |
H |
0.164 |
|
|
|
| 12 |
H |
0.195 |
|
|
|
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 |
1.754 |
1.754 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.543 |
-1.897 |
0.000 |
| y |
-1.897 |
-25.443 |
0.000 |
| z |
0.000 |
0.000 |
-29.386 |
|
| Traceless |
| | x | y | z |
| x |
3.872 |
-1.897 |
0.000 |
| y |
-1.897 |
1.021 |
0.000 |
| z |
0.000 |
0.000 |
-4.893 |
|
| Polar |
| 3z2-r2 | -9.786 |
| x2-y2 | 1.900 |
| xy | -1.897 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.698 |
-0.286 |
0.000 |
| y |
-0.286 |
6.062 |
0.000 |
| z |
0.000 |
0.000 |
4.533 |
<r2> (average value of r
2) Å
2
| <r2> |
93.869 |
| (<r2>)1/2 |
9.689 |