Vibrational Frequencies calculated at LSDA/3-21G*
| 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 |
3618 |
3553 |
34.69 |
|
|
|
| 2 |
A |
3493 |
3430 |
38.36 |
|
|
|
| 3 |
A |
3208 |
3150 |
7.00 |
|
|
|
| 4 |
A |
3107 |
3051 |
4.94 |
|
|
|
| 5 |
A |
3089 |
3033 |
10.06 |
|
|
|
| 6 |
A |
1707 |
1676 |
183.20 |
|
|
|
| 7 |
A |
1635 |
1606 |
51.59 |
|
|
|
| 8 |
A |
1449 |
1423 |
0.72 |
|
|
|
| 9 |
A |
1329 |
1305 |
19.21 |
|
|
|
| 10 |
A |
1286 |
1263 |
25.10 |
|
|
|
| 11 |
A |
1066 |
1047 |
15.67 |
|
|
|
| 12 |
A |
977 |
959 |
25.57 |
|
|
|
| 13 |
A |
958 |
941 |
0.17 |
|
|
|
| 14 |
A |
785 |
771 |
122.40 |
|
|
|
| 15 |
A |
692 |
679 |
12.04 |
|
|
|
| 16 |
A |
486 |
477 |
152.80 |
|
|
|
| 17 |
A |
451 |
443 |
2.72 |
|
|
|
| 18 |
A |
290 |
285 |
200.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14812.7 cm
-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 14546.1 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.480 |
|
|
|
| 2 |
C |
0.022 |
|
|
|
| 3 |
N |
-0.733 |
|
|
|
| 4 |
H |
0.169 |
|
|
|
| 5 |
H |
0.184 |
|
|
|
| 6 |
H |
0.207 |
|
|
|
| 7 |
H |
0.314 |
|
|
|
| 8 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.175 |
-0.037 |
0.001 |
2.176 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.456 |
-0.375 |
-0.004 |
| y |
-0.375 |
-15.736 |
-0.001 |
| z |
-0.004 |
-0.001 |
-22.415 |
|
| Traceless |
| | x | y | z |
| x |
3.620 |
-0.375 |
-0.004 |
| y |
-0.375 |
3.199 |
-0.001 |
| z |
-0.004 |
-0.001 |
-6.819 |
|
| Polar |
| 3z2-r2 | -13.637 |
| x2-y2 | 0.281 |
| xy | -0.375 |
| xz | -0.004 |
| yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.050 |
0.378 |
0.000 |
| y |
0.378 |
3.964 |
0.000 |
| z |
0.000 |
0.000 |
1.134 |
<r2> (average value of r
2) Å
2
| <r2> |
49.650 |
| (<r2>)1/2 |
7.046 |