Vibrational Frequencies calculated at PBEPBE/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' |
3434 |
3392 |
9.22 |
113.42 |
0.58 |
0.74 |
2 |
A' |
3232 |
3193 |
63.10 |
539.24 |
0.30 |
0.47 |
3 |
A' |
2840 |
2806 |
102.83 |
173.20 |
0.55 |
0.71 |
4 |
A' |
1633 |
1613 |
5.05 |
35.62 |
0.45 |
0.62 |
5 |
A' |
1415 |
1398 |
6.60 |
8.00 |
0.41 |
0.58 |
6 |
A' |
1339 |
1323 |
15.17 |
3.46 |
0.45 |
0.62 |
7 |
A' |
1038 |
1026 |
30.09 |
20.80 |
0.42 |
0.60 |
8 |
A" |
1133 |
1120 |
10.71 |
1.83 |
0.75 |
0.86 |
9 |
A" |
795 |
785 |
137.45 |
0.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8429.7 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 8327.7 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.272 |
|
|
|
2 |
N |
-0.162 |
|
|
|
3 |
H |
0.061 |
|
|
|
4 |
H |
0.157 |
|
|
|
5 |
H |
0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.258 |
-3.279 |
0.000 |
3.512 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.293 |
-2.320 |
0.000 |
y |
-2.320 |
-13.805 |
0.000 |
z |
0.000 |
0.000 |
-13.978 |
|
Traceless |
| x | y | z |
x |
1.598 |
-2.320 |
0.000 |
y |
-2.320 |
-0.669 |
0.000 |
z |
0.000 |
0.000 |
-0.929 |
|
Polar |
3z2-r2 | -1.858 |
x2-y2 | 1.512 |
xy | -2.320 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.589 |
0.022 |
0.000 |
y |
0.022 |
4.730 |
0.000 |
z |
0.000 |
0.000 |
2.421 |
<r2> (average value of r
2) Å
2
<r2> |
20.108 |
(<r2>)1/2 |
4.484 |