Vibrational Frequencies calculated at PBEPBEultrafine/TZVP
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' |
3694 |
3652 |
29.02 |
61.79 |
0.29 |
0.45 |
2 |
A' |
3336 |
3298 |
2.76 |
118.33 |
0.11 |
0.19 |
3 |
A' |
1617 |
1599 |
19.89 |
11.08 |
0.62 |
0.77 |
4 |
A' |
1355 |
1339 |
25.93 |
3.53 |
0.69 |
0.82 |
5 |
A' |
1112 |
1099 |
125.30 |
1.61 |
0.49 |
0.66 |
6 |
A' |
876 |
866 |
13.28 |
11.83 |
0.22 |
0.36 |
7 |
A" |
3422 |
3383 |
0.10 |
64.36 |
0.75 |
0.86 |
8 |
A" |
1280 |
1265 |
0.08 |
10.28 |
0.75 |
0.86 |
9 |
A" |
425 |
420 |
191.82 |
2.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8557.9 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 8460.3 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 PBEPBEultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.351 |
|
|
|
2 |
O |
-0.365 |
|
|
|
3 |
H |
0.282 |
|
|
|
4 |
H |
0.217 |
|
|
|
5 |
H |
0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.138 |
0.610 |
0.000 |
0.625 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.368 |
3.994 |
0.000 |
y |
3.994 |
-12.958 |
0.000 |
z |
0.000 |
0.000 |
-11.750 |
|
Traceless |
| x | y | z |
x |
0.986 |
3.994 |
0.000 |
y |
3.994 |
-1.399 |
0.000 |
z |
0.000 |
0.000 |
0.413 |
|
Polar |
3z2-r2 | 0.826 |
x2-y2 | 1.590 |
xy | 3.994 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.103 |
0.351 |
0.000 |
y |
0.351 |
2.612 |
0.000 |
z |
0.000 |
0.000 |
1.979 |
<r2> (average value of r
2) Å
2
<r2> |
21.133 |
(<r2>)1/2 |
4.597 |