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 |
A1 |
3247 |
2918 |
66.69 |
|
|
|
| 2 |
A1 |
3131 |
2813 |
194.51 |
|
|
|
| 3 |
A1 |
1657 |
1488 |
14.83 |
|
|
|
| 4 |
A1 |
1641 |
1474 |
0.40 |
|
|
|
| 5 |
A1 |
1335 |
1200 |
25.15 |
|
|
|
| 6 |
A1 |
903 |
811 |
19.57 |
|
|
|
| 7 |
A1 |
384 |
345 |
11.57 |
|
|
|
| 8 |
A2 |
3275 |
2943 |
0.00 |
|
|
|
| 9 |
A2 |
1642 |
1475 |
0.00 |
|
|
|
| 10 |
A2 |
1172 |
1053 |
0.00 |
|
|
|
| 11 |
A2 |
260 |
234 |
0.00 |
|
|
|
| 12 |
E |
3284 |
2951 |
74.59 |
|
|
|
| 12 |
E |
3284 |
2951 |
74.59 |
|
|
|
| 13 |
E |
3238 |
2910 |
40.74 |
|
|
|
| 13 |
E |
3238 |
2910 |
40.74 |
|
|
|
| 14 |
E |
3116 |
2799 |
38.41 |
|
|
|
| 14 |
E |
3116 |
2799 |
38.41 |
|
|
|
| 15 |
E |
1662 |
1493 |
5.89 |
|
|
|
| 15 |
E |
1662 |
1493 |
5.89 |
|
|
|
| 16 |
E |
1634 |
1468 |
7.75 |
|
|
|
| 16 |
E |
1634 |
1468 |
7.75 |
|
|
|
| 17 |
E |
1595 |
1433 |
5.30 |
|
|
|
| 17 |
E |
1595 |
1433 |
5.30 |
|
|
|
| 18 |
E |
1446 |
1299 |
19.75 |
|
|
|
| 18 |
E |
1446 |
1299 |
19.75 |
|
|
|
| 19 |
E |
1228 |
1104 |
10.70 |
|
|
|
| 19 |
E |
1228 |
1104 |
10.70 |
|
|
|
| 20 |
E |
1155 |
1038 |
23.94 |
|
|
|
| 20 |
E |
1155 |
1038 |
23.94 |
|
|
|
| 21 |
E |
458 |
412 |
0.04 |
|
|
|
| 21 |
E |
458 |
412 |
0.04 |
|
|
|
| 22 |
E |
285 |
256 |
0.69 |
|
|
|
| 22 |
E |
285 |
256 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28422.6 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 25537.7 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 |
-0.532 |
|
|
|
| 2 |
C |
-0.286 |
|
|
|
| 3 |
C |
-0.286 |
|
|
|
| 4 |
C |
-0.286 |
|
|
|
| 5 |
H |
0.130 |
|
|
|
| 6 |
H |
0.130 |
|
|
|
| 7 |
H |
0.130 |
|
|
|
| 8 |
H |
0.167 |
|
|
|
| 9 |
H |
0.167 |
|
|
|
| 10 |
H |
0.167 |
|
|
|
| 11 |
H |
0.167 |
|
|
|
| 12 |
H |
0.167 |
|
|
|
| 13 |
H |
0.167 |
|
|
|
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 |
-0.744 |
0.744 |
| CHELPG |
0.000 |
0.002 |
-0.787 |
0.787 |
| AIM |
0.000 |
0.000 |
0.570 |
0.570 |
| ESP |
0.009 |
0.013 |
0.810 |
0.810 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.180 |
0.002 |
-0.001 |
| y |
0.002 |
-26.181 |
-0.000 |
| z |
-0.001 |
-0.000 |
-29.666 |
|
| Traceless |
| | x | y | z |
| x |
1.743 |
0.002 |
-0.001 |
| y |
0.002 |
1.742 |
-0.000 |
| z |
-0.001 |
-0.000 |
-3.485 |
|
| Polar |
| 3z2-r2 | -6.970 |
| x2-y2 | 0.001 |
| xy | 0.002 |
| xz | -0.001 |
| yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.929 |
-0.001 |
0.000 |
| y |
-0.001 |
5.929 |
0.000 |
| z |
0.000 |
0.000 |
5.102 |
<r2> (average value of r
2) Å
2
| <r2> |
89.795 |
| (<r2>)1/2 |
9.476 |