Vibrational Frequencies calculated at PBE1PBE/6-31G*
| 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' |
3553 |
3376 |
0.36 |
|
|
|
| 2 |
A' |
3150 |
2993 |
35.28 |
|
|
|
| 3 |
A' |
3096 |
2942 |
53.43 |
|
|
|
| 4 |
A' |
2973 |
2825 |
145.36 |
|
|
|
| 5 |
A' |
1547 |
1470 |
1.52 |
|
|
|
| 6 |
A' |
1524 |
1449 |
11.58 |
|
|
|
| 7 |
A' |
1495 |
1420 |
1.71 |
|
|
|
| 8 |
A' |
1288 |
1224 |
0.19 |
|
|
|
| 9 |
A' |
1205 |
1145 |
6.61 |
|
|
|
| 10 |
A' |
979 |
931 |
3.71 |
|
|
|
| 11 |
A' |
804 |
764 |
129.23 |
|
|
|
| 12 |
A' |
387 |
368 |
6.51 |
|
|
|
| 13 |
A' |
276 |
262 |
2.93 |
|
|
|
| 14 |
A" |
3149 |
2993 |
24.63 |
|
|
|
| 15 |
A" |
3097 |
2943 |
23.96 |
|
|
|
| 16 |
A" |
2967 |
2819 |
47.98 |
|
|
|
| 17 |
A" |
1546 |
1469 |
13.80 |
|
|
|
| 18 |
A" |
1513 |
1438 |
4.09 |
|
|
|
| 19 |
A" |
1502 |
1427 |
8.39 |
|
|
|
| 20 |
A" |
1463 |
1391 |
0.93 |
|
|
|
| 21 |
A" |
1218 |
1158 |
31.41 |
|
|
|
| 22 |
A" |
1118 |
1062 |
0.77 |
|
|
|
| 23 |
A" |
1048 |
996 |
9.32 |
|
|
|
| 24 |
A" |
248 |
235 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20572.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19550.0 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 PBE1PBE/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.555 |
|
|
|
| 2 |
H |
0.319 |
|
|
|
| 3 |
C |
-0.375 |
|
|
|
| 4 |
C |
-0.375 |
|
|
|
| 5 |
H |
0.141 |
|
|
|
| 6 |
H |
0.141 |
|
|
|
| 7 |
H |
0.177 |
|
|
|
| 8 |
H |
0.177 |
|
|
|
| 9 |
H |
0.176 |
|
|
|
| 10 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.987 |
-0.370 |
0.000 |
1.054 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.542 |
-2.168 |
0.000 |
| y |
-2.168 |
-21.035 |
0.000 |
| z |
0.000 |
0.000 |
-19.435 |
|
| Traceless |
| | x | y | z |
| x |
-0.307 |
-2.168 |
0.000 |
| y |
-2.168 |
-1.046 |
0.000 |
| z |
0.000 |
0.000 |
1.353 |
|
| Polar |
| 3z2-r2 | 2.706 |
| x2-y2 | 0.493 |
| xy | -2.168 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.030 |
-0.128 |
0.000 |
| y |
-0.128 |
4.243 |
0.000 |
| z |
0.000 |
0.000 |
4.996 |
<r2> (average value of r
2) Å
2
| <r2> |
56.718 |
| (<r2>)1/2 |
7.531 |