Vibrational Frequencies calculated at HF/cc-pVTZ
| 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' |
3842 |
3496 |
33.62 |
64.38 |
0.70 |
0.82 |
| 2 |
A' |
3721 |
3387 |
3.02 |
136.61 |
0.16 |
0.28 |
| 3 |
A' |
3085 |
2807 |
117.84 |
149.47 |
0.40 |
0.57 |
| 4 |
A' |
1832 |
1667 |
41.61 |
7.95 |
0.58 |
0.73 |
| 5 |
A' |
1510 |
1374 |
12.70 |
3.15 |
0.07 |
0.13 |
| 6 |
A' |
1500 |
1365 |
44.08 |
6.98 |
0.40 |
0.57 |
| 7 |
A' |
1153 |
1049 |
20.91 |
2.57 |
0.51 |
0.68 |
| 8 |
A" |
1214 |
1105 |
12.79 |
1.16 |
0.75 |
0.86 |
| 9 |
A" |
816 |
743 |
189.11 |
0.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9335.9 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 8496.6 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.266 |
|
|
|
| 2 |
N |
-0.188 |
|
|
|
| 3 |
H |
0.079 |
|
|
|
| 4 |
H |
0.181 |
|
|
|
| 5 |
H |
0.194 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.437 |
-3.048 |
0.000 |
3.369 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.993 |
-2.348 |
0.000 |
| y |
-2.348 |
-13.493 |
0.000 |
| z |
0.000 |
0.000 |
-13.688 |
|
| Traceless |
| | x | y | z |
| x |
1.598 |
-2.348 |
0.000 |
| y |
-2.348 |
-0.653 |
0.000 |
| z |
0.000 |
0.000 |
-0.945 |
|
| Polar |
| 3z2-r2 | -1.891 |
| x2-y2 | 1.500 |
| xy | -2.348 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.966 |
-0.175 |
0.000 |
| y |
-0.175 |
3.702 |
0.000 |
| z |
0.000 |
0.000 |
2.110 |
<r2> (average value of r
2) Å
2
| <r2> |
19.597 |
| (<r2>)1/2 |
4.427 |