Vibrational Frequencies calculated at LSDA/STO-3G
| 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 |
3498 |
3133 |
0.00 |
|
|
|
| 2 |
A |
3446 |
3086 |
0.02 |
|
|
|
| 3 |
A |
3402 |
3047 |
6.51 |
|
|
|
| 4 |
A |
3246 |
2906 |
12.35 |
|
|
|
| 5 |
A |
1645 |
1473 |
0.48 |
|
|
|
| 6 |
A |
1616 |
1447 |
0.80 |
|
|
|
| 7 |
A |
1588 |
1422 |
0.47 |
|
|
|
| 8 |
A |
1521 |
1362 |
3.88 |
|
|
|
| 9 |
A |
1328 |
1189 |
14.47 |
|
|
|
| 10 |
A |
1138 |
1019 |
5.27 |
|
|
|
| 11 |
A |
1125 |
1008 |
0.02 |
|
|
|
| 12 |
A |
996 |
892 |
19.51 |
|
|
|
| 13 |
A |
743 |
666 |
59.79 |
|
|
|
| 14 |
A |
352 |
315 |
2.61 |
|
|
|
| 15 |
A |
294 |
264 |
3.55 |
|
|
|
| 16 |
A |
150 |
135 |
2.02 |
|
|
|
| 17 |
B |
3521 |
3153 |
8.63 |
|
|
|
| 18 |
B |
3447 |
3086 |
0.52 |
|
|
|
| 19 |
B |
3400 |
3044 |
0.94 |
|
|
|
| 20 |
B |
3240 |
2901 |
0.16 |
|
|
|
| 21 |
B |
1637 |
1466 |
12.17 |
|
|
|
| 22 |
B |
1613 |
1444 |
20.77 |
|
|
|
| 23 |
B |
1505 |
1348 |
0.45 |
|
|
|
| 24 |
B |
1464 |
1311 |
2.82 |
|
|
|
| 25 |
B |
1165 |
1043 |
0.31 |
|
|
|
| 26 |
B |
1157 |
1036 |
32.94 |
|
|
|
| 27 |
B |
1039 |
930 |
5.26 |
|
|
|
| 28 |
B |
814 |
729 |
32.43 |
|
|
|
| 29 |
B |
495 |
443 |
1.81 |
|
|
|
| 30 |
B |
223 |
200 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25402.8 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 22748.2 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/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.241 |
|
|
|
| 2 |
N |
-0.241 |
|
|
|
| 3 |
C |
-0.224 |
|
|
|
| 4 |
C |
-0.224 |
|
|
|
| 5 |
H |
0.177 |
|
|
|
| 6 |
H |
0.177 |
|
|
|
| 7 |
H |
0.106 |
|
|
|
| 8 |
H |
0.085 |
|
|
|
| 9 |
H |
0.097 |
|
|
|
| 10 |
H |
0.106 |
|
|
|
| 11 |
H |
0.085 |
|
|
|
| 12 |
H |
0.097 |
|
|
|
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 |
2.323 |
2.323 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.635 |
-1.396 |
0.000 |
| y |
-1.396 |
-24.323 |
0.000 |
| z |
0.000 |
0.000 |
-27.809 |
|
| Traceless |
| | x | y | z |
| x |
4.431 |
-1.396 |
0.000 |
| y |
-1.396 |
0.399 |
0.000 |
| z |
0.000 |
0.000 |
-4.829 |
|
| Polar |
| 3z2-r2 | -9.659 |
| x2-y2 | 2.688 |
| xy | -1.396 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.889 |
-0.207 |
0.000 |
| y |
-0.207 |
3.659 |
0.000 |
| z |
0.000 |
0.000 |
2.445 |
<r2> (average value of r
2) Å
2
| <r2> |
91.451 |
| (<r2>)1/2 |
9.563 |