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 |
3813 |
3456 |
1.74 |
|
|
|
2 |
A |
3722 |
3373 |
0.43 |
|
|
|
3 |
A |
1830 |
1659 |
12.43 |
|
|
|
4 |
A |
1440 |
1305 |
5.74 |
|
|
|
5 |
A |
1209 |
1096 |
5.80 |
|
|
|
6 |
A |
930 |
843 |
87.33 |
|
|
|
7 |
A |
472 |
428 |
43.74 |
|
|
|
8 |
B |
3819 |
3461 |
5.60 |
|
|
|
9 |
B |
3714 |
3366 |
6.26 |
|
|
|
10 |
B |
1814 |
1645 |
14.94 |
|
|
|
11 |
B |
1408 |
1276 |
7.74 |
|
|
|
12 |
B |
1053 |
955 |
165.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12611.8 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 11431.3 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 |
N |
-0.305 |
|
|
|
2 |
N |
-0.305 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
H |
0.138 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.992 |
1.992 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.293 |
2.592 |
0.000 |
y |
2.592 |
-12.770 |
0.000 |
z |
0.000 |
0.000 |
-12.892 |
|
Traceless |
| x | y | z |
x |
0.538 |
2.592 |
0.000 |
y |
2.592 |
-0.177 |
0.000 |
z |
0.000 |
0.000 |
-0.361 |
|
Polar |
3z2-r2 | -0.722 |
x2-y2 | 0.476 |
xy | 2.592 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.439 |
0.180 |
0.000 |
y |
0.180 |
3.081 |
0.000 |
z |
0.000 |
0.000 |
2.431 |
<r2> (average value of r
2) Å
2
<r2> |
22.702 |
(<r2>)1/2 |
4.765 |