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' |
3722 |
3360 |
0.07 |
|
|
|
2 |
A' |
3316 |
2993 |
46.24 |
|
|
|
3 |
A' |
3219 |
2905 |
40.53 |
|
|
|
4 |
A' |
1898 |
1713 |
38.59 |
|
|
|
5 |
A' |
1620 |
1462 |
11.38 |
|
|
|
6 |
A' |
1487 |
1342 |
51.15 |
|
|
|
7 |
A' |
1158 |
1045 |
41.66 |
|
|
|
8 |
A" |
1266 |
1143 |
62.29 |
|
|
|
9 |
A" |
1224 |
1105 |
10.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9454.6 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8533.8 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 |
0.010 |
|
|
|
2 |
N |
-0.508 |
|
|
|
3 |
H |
0.106 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
H |
0.264 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.538 |
1.598 |
0.000 |
2.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.556 |
2.104 |
0.000 |
y |
2.104 |
-12.478 |
0.000 |
z |
0.000 |
0.000 |
-13.441 |
|
Traceless |
| x | y | z |
x |
1.404 |
2.104 |
0.000 |
y |
2.104 |
0.020 |
0.000 |
z |
0.000 |
0.000 |
-1.424 |
|
Polar |
3z2-r2 | -2.849 |
x2-y2 | 0.923 |
xy | 2.104 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.424 |
0.279 |
0.000 |
y |
0.279 |
3.691 |
0.000 |
z |
0.000 |
0.000 |
1.165 |
<r2> (average value of r
2) Å
2
<r2> |
19.215 |
(<r2>)1/2 |
4.384 |