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' |
3714 |
3337 |
0.38 |
|
|
|
2 |
A' |
3349 |
3009 |
46.15 |
|
|
|
3 |
A' |
3251 |
2921 |
42.49 |
|
|
|
4 |
A' |
1900 |
1707 |
39.64 |
|
|
|
5 |
A' |
1628 |
1463 |
10.99 |
|
|
|
6 |
A' |
1498 |
1346 |
50.50 |
|
|
|
7 |
A' |
1162 |
1044 |
40.81 |
|
|
|
8 |
A" |
1273 |
1144 |
62.17 |
|
|
|
9 |
A" |
1223 |
1099 |
10.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9498.7 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 8534.6 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 |
C |
-0.105 |
|
|
|
2 |
N |
-0.559 |
|
|
|
3 |
H |
0.154 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.556 |
1.617 |
0.000 |
2.244 |
CHELPG |
-1.530 |
1.572 |
0.000 |
2.194 |
AIM |
-0.016 |
-1.569 |
0.000 |
1.569 |
ESP |
-1.546 |
1.602 |
0.000 |
2.226 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.578 |
2.123 |
-0.001 |
y |
2.123 |
-12.495 |
-0.009 |
z |
-0.001 |
-0.009 |
-13.469 |
|
Traceless |
| x | y | z |
x |
1.404 |
2.123 |
-0.001 |
y |
2.123 |
0.028 |
-0.009 |
z |
-0.001 |
-0.009 |
-1.432 |
|
Polar |
3z2-r2 | -2.864 |
x2-y2 | 0.918 |
xy | 2.123 |
xz | -0.001 |
yz | -0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.387 |
0.275 |
-0.000 |
y |
0.275 |
3.655 |
0.000 |
z |
-0.000 |
0.000 |
1.121 |
<r2> (average value of r
2) Å
2
<r2> |
19.229 |
(<r2>)1/2 |
4.385 |