Vibrational Frequencies calculated at HF/CEP-121G*
| 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' |
3859 |
3487 |
24.10 |
72.31 |
0.70 |
0.82 |
| 2 |
A' |
3727 |
3367 |
1.72 |
146.66 |
0.20 |
0.34 |
| 3 |
A' |
3123 |
2822 |
150.44 |
162.48 |
0.44 |
0.61 |
| 4 |
A' |
1856 |
1677 |
39.33 |
10.52 |
0.57 |
0.72 |
| 5 |
A' |
1516 |
1369 |
25.46 |
4.97 |
0.63 |
0.77 |
| 6 |
A' |
1475 |
1333 |
51.08 |
7.56 |
0.26 |
0.41 |
| 7 |
A' |
1146 |
1035 |
19.31 |
3.61 |
0.66 |
0.79 |
| 8 |
A" |
1212 |
1095 |
12.13 |
2.21 |
0.75 |
0.86 |
| 9 |
A" |
784 |
708 |
241.31 |
0.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9349.3 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 8446.2 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/CEP-121G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.196 |
|
|
|
| 2 |
N |
-0.598 |
|
|
|
| 3 |
H |
0.081 |
|
|
|
| 4 |
H |
0.342 |
|
|
|
| 5 |
H |
0.371 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.505 |
-3.139 |
0.000 |
3.482 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.926 |
-2.393 |
0.000 |
| y |
-2.393 |
-13.538 |
0.000 |
| z |
0.000 |
0.000 |
-13.808 |
|
| Traceless |
| | x | y | z |
| x |
1.747 |
-2.393 |
0.000 |
| y |
-2.393 |
-0.671 |
0.000 |
| z |
0.000 |
0.000 |
-1.076 |
|
| Polar |
| 3z2-r2 | -2.152 |
| x2-y2 | 1.612 |
| xy | -2.393 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.865 |
-0.200 |
0.000 |
| y |
-0.200 |
3.618 |
0.000 |
| z |
0.000 |
0.000 |
1.864 |
<r2> (average value of r
2) Å
2
| <r2> |
17.989 |
| (<r2>)1/2 |
4.241 |