Vibrational Frequencies calculated at LSDA/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 |
3366 |
3306 |
0.63 |
|
|
|
| 2 |
A |
3055 |
3000 |
1.53 |
|
|
|
| 3 |
A |
2990 |
2936 |
1.11 |
|
|
|
| 4 |
A |
2877 |
2825 |
139.08 |
|
|
|
| 5 |
A |
1518 |
1490 |
4.00 |
|
|
|
| 6 |
A |
1494 |
1467 |
6.00 |
|
|
|
| 7 |
A |
1483 |
1456 |
0.01 |
|
|
|
| 8 |
A |
1427 |
1401 |
1.42 |
|
|
|
| 9 |
A |
1226 |
1204 |
15.51 |
|
|
|
| 10 |
A |
1125 |
1105 |
3.54 |
|
|
|
| 11 |
A |
1109 |
1089 |
12.70 |
|
|
|
| 12 |
A |
933 |
916 |
11.99 |
|
|
|
| 13 |
A |
577 |
567 |
195.04 |
|
|
|
| 14 |
A |
333 |
327 |
26.33 |
|
|
|
| 15 |
A |
282 |
277 |
2.14 |
|
|
|
| 16 |
A |
164 |
161 |
0.01 |
|
|
|
| 17 |
B |
3383 |
3322 |
0.38 |
|
|
|
| 18 |
B |
3055 |
3000 |
30.22 |
|
|
|
| 19 |
B |
2992 |
2938 |
60.39 |
|
|
|
| 20 |
B |
2858 |
2806 |
9.50 |
|
|
|
| 21 |
B |
1527 |
1500 |
19.54 |
|
|
|
| 22 |
B |
1468 |
1442 |
23.59 |
|
|
|
| 23 |
B |
1424 |
1398 |
1.80 |
|
|
|
| 24 |
B |
1407 |
1381 |
3.46 |
|
|
|
| 25 |
B |
1139 |
1119 |
14.85 |
|
|
|
| 26 |
B |
1111 |
1091 |
7.20 |
|
|
|
| 27 |
B |
1006 |
988 |
0.97 |
|
|
|
| 28 |
B |
599 |
588 |
45.03 |
|
|
|
| 29 |
B |
458 |
450 |
17.19 |
|
|
|
| 30 |
B |
211 |
208 |
3.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23297.4 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 22878.0 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 LSDA/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.428 |
|
|
|
| 2 |
N |
-0.428 |
|
|
|
| 3 |
C |
-0.493 |
|
|
|
| 4 |
C |
-0.493 |
|
|
|
| 5 |
H |
0.300 |
|
|
|
| 6 |
H |
0.300 |
|
|
|
| 7 |
H |
0.222 |
|
|
|
| 8 |
H |
0.181 |
|
|
|
| 9 |
H |
0.218 |
|
|
|
| 10 |
H |
0.222 |
|
|
|
| 11 |
H |
0.181 |
|
|
|
| 12 |
H |
0.218 |
|
|
|
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 |
1.321 |
1.321 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.602 |
-2.075 |
0.000 |
| y |
-2.075 |
-25.365 |
0.000 |
| z |
0.000 |
0.000 |
-29.062 |
|
| Traceless |
| | x | y | z |
| x |
3.612 |
-2.075 |
0.000 |
| y |
-2.075 |
0.967 |
0.000 |
| z |
0.000 |
0.000 |
-4.579 |
|
| Polar |
| 3z2-r2 | -9.157 |
| x2-y2 | 1.763 |
| xy | -2.075 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.780 |
-0.302 |
0.000 |
| y |
-0.302 |
6.152 |
0.000 |
| z |
0.000 |
0.000 |
4.726 |
<r2> (average value of r
2) Å
2
| <r2> |
91.283 |
| (<r2>)1/2 |
9.554 |