Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3845 |
3485 |
35.46 |
64.77 |
0.71 |
0.83 |
2 |
A' |
3725 |
3376 |
3.68 |
145.49 |
0.16 |
0.27 |
3 |
A' |
3094 |
2804 |
110.06 |
148.34 |
0.42 |
0.59 |
4 |
A' |
1833 |
1661 |
42.51 |
8.03 |
0.60 |
0.75 |
5 |
A' |
1509 |
1368 |
16.58 |
2.34 |
0.10 |
0.19 |
6 |
A' |
1500 |
1359 |
42.82 |
8.02 |
0.36 |
0.53 |
7 |
A' |
1153 |
1045 |
20.53 |
2.82 |
0.52 |
0.69 |
8 |
A" |
1213 |
1099 |
11.67 |
1.58 |
0.75 |
0.86 |
9 |
A" |
821 |
744 |
193.01 |
0.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9345.7 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8470.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.109 |
|
|
|
2 |
N |
-0.325 |
|
|
|
3 |
H |
0.025 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.468 |
-3.081 |
0.000 |
3.413 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.107 |
-2.398 |
0.000 |
y |
-2.398 |
-13.615 |
0.000 |
z |
0.000 |
0.000 |
-13.846 |
|
Traceless |
| x | y | z |
x |
1.624 |
-2.398 |
0.000 |
y |
-2.398 |
-0.639 |
0.000 |
z |
0.000 |
0.000 |
-0.985 |
|
Polar |
3z2-r2 | -1.970 |
x2-y2 | 1.508 |
xy | -2.398 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.078 |
-0.147 |
0.000 |
y |
-0.147 |
3.839 |
0.000 |
z |
0.000 |
0.000 |
2.295 |
<r2> (average value of r
2) Å
2
<r2> |
19.669 |
(<r2>)1/2 |
4.435 |