Vibrational Frequencies calculated at HF/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' |
3765 |
3383 |
0.55 |
|
|
|
| 2 |
A' |
3279 |
2946 |
63.44 |
|
|
|
| 3 |
A' |
3239 |
2910 |
72.38 |
|
|
|
| 4 |
A' |
3140 |
2821 |
155.09 |
|
|
|
| 5 |
A' |
1665 |
1496 |
0.65 |
|
|
|
| 6 |
A' |
1650 |
1482 |
7.41 |
|
|
|
| 7 |
A' |
1623 |
1458 |
1.08 |
|
|
|
| 8 |
A' |
1391 |
1250 |
0.73 |
|
|
|
| 9 |
A' |
1310 |
1177 |
17.16 |
|
|
|
| 10 |
A' |
1013 |
910 |
4.94 |
|
|
|
| 11 |
A' |
855 |
769 |
131.65 |
|
|
|
| 12 |
A' |
415 |
373 |
6.67 |
|
|
|
| 13 |
A' |
288 |
259 |
3.45 |
|
|
|
| 14 |
A" |
3277 |
2944 |
38.24 |
|
|
|
| 15 |
A" |
3235 |
2907 |
36.71 |
|
|
|
| 16 |
A" |
3131 |
2813 |
39.81 |
|
|
|
| 17 |
A" |
1668 |
1499 |
15.54 |
|
|
|
| 18 |
A" |
1638 |
1472 |
0.00 |
|
|
|
| 19 |
A" |
1632 |
1466 |
12.69 |
|
|
|
| 20 |
A" |
1589 |
1428 |
3.72 |
|
|
|
| 21 |
A" |
1280 |
1151 |
39.28 |
|
|
|
| 22 |
A" |
1200 |
1078 |
0.08 |
|
|
|
| 23 |
A" |
1130 |
1015 |
9.12 |
|
|
|
| 24 |
A" |
243 |
218 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21827.7 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 19612.2 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 HF/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.676 |
|
|
|
| 2 |
H |
0.335 |
|
|
|
| 3 |
C |
-0.291 |
|
|
|
| 4 |
C |
-0.291 |
|
|
|
| 5 |
H |
0.131 |
|
|
|
| 6 |
H |
0.131 |
|
|
|
| 7 |
H |
0.164 |
|
|
|
| 8 |
H |
0.164 |
|
|
|
| 9 |
H |
0.167 |
|
|
|
| 10 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.043 |
-0.466 |
0.000 |
1.143 |
| CHELPG |
-1.000 |
-0.491 |
0.000 |
1.114 |
| AIM |
0.012 |
0.647 |
0.000 |
0.647 |
| ESP |
-1.014 |
-0.488 |
0.000 |
1.125 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.834 |
-2.164 |
-0.002 |
| y |
-2.164 |
-21.251 |
0.001 |
| z |
-0.002 |
0.001 |
-19.610 |
|
| Traceless |
| | x | y | z |
| x |
-0.404 |
-2.164 |
-0.002 |
| y |
-2.164 |
-1.029 |
0.001 |
| z |
-0.002 |
0.001 |
1.433 |
|
| Polar |
| 3z2-r2 | 2.866 |
| x2-y2 | 0.417 |
| xy | -2.164 |
| xz | -0.002 |
| yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.864 |
-0.155 |
0.001 |
| y |
-0.155 |
4.021 |
-0.000 |
| z |
0.001 |
-0.000 |
4.654 |
<r2> (average value of r
2) Å
2
| <r2> |
56.799 |
| (<r2>)1/2 |
7.537 |