Vibrational Frequencies calculated at HF/6-311G**
| 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 |
3870 |
3516 |
13.01 |
|
|
|
| 2 |
A |
3772 |
3426 |
13.15 |
|
|
|
| 3 |
A |
3376 |
3068 |
21.98 |
|
|
|
| 4 |
A |
3311 |
3008 |
11.31 |
|
|
|
| 5 |
A |
3282 |
2981 |
10.22 |
|
|
|
| 6 |
A |
1857 |
1687 |
172.62 |
|
|
|
| 7 |
A |
1792 |
1628 |
28.56 |
|
|
|
| 8 |
A |
1568 |
1424 |
1.40 |
|
|
|
| 9 |
A |
1437 |
1306 |
5.86 |
|
|
|
| 10 |
A |
1386 |
1260 |
49.27 |
|
|
|
| 11 |
A |
1154 |
1049 |
13.20 |
|
|
|
| 12 |
A |
1113 |
1012 |
25.22 |
|
|
|
| 13 |
A |
1035 |
941 |
7.96 |
|
|
|
| 14 |
A |
950 |
863 |
97.18 |
|
|
|
| 15 |
A |
805 |
731 |
81.69 |
|
|
|
| 16 |
A |
674 |
612 |
241.50 |
|
|
|
| 17 |
A |
500 |
454 |
4.27 |
|
|
|
| 18 |
A |
348 |
316 |
57.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16114.2 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14639.7 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.295 |
|
|
|
| 2 |
C |
0.060 |
|
|
|
| 3 |
N |
-0.472 |
|
|
|
| 4 |
H |
0.091 |
|
|
|
| 5 |
H |
0.105 |
|
|
|
| 6 |
H |
0.103 |
|
|
|
| 7 |
H |
0.203 |
|
|
|
| 8 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.038 |
0.058 |
1.124 |
1.531 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.715 |
0.165 |
-2.265 |
| y |
0.165 |
-16.254 |
-0.108 |
| z |
-2.265 |
-0.108 |
-22.390 |
|
| Traceless |
| | x | y | z |
| x |
1.607 |
0.165 |
-2.265 |
| y |
0.165 |
3.798 |
-0.108 |
| z |
-2.265 |
-0.108 |
-5.406 |
|
| Polar |
| 3z2-r2 | -10.811 |
| x2-y2 | -1.461 |
| xy | 0.165 |
| xz | -2.265 |
| yz | -0.108 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.249 |
-0.701 |
-0.051 |
| y |
-0.701 |
4.246 |
0.001 |
| z |
-0.051 |
0.001 |
2.526 |
<r2> (average value of r
2) Å
2
| <r2> |
49.340 |
| (<r2>)1/2 |
7.024 |