Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
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' |
3760 |
3637 |
32.18 |
66.73 |
0.20 |
0.34 |
2 |
A' |
3395 |
3284 |
4.83 |
130.04 |
0.08 |
0.15 |
3 |
A' |
1642 |
1588 |
12.14 |
5.24 |
0.51 |
0.68 |
4 |
A' |
1385 |
1340 |
20.44 |
3.08 |
0.19 |
0.33 |
5 |
A' |
1148 |
1111 |
119.56 |
1.40 |
0.14 |
0.25 |
6 |
A' |
914 |
884 |
12.36 |
11.50 |
0.23 |
0.38 |
7 |
A" |
3476 |
3362 |
0.16 |
59.73 |
0.75 |
0.86 |
8 |
A" |
1317 |
1274 |
0.03 |
2.97 |
0.75 |
0.86 |
9 |
A" |
391 |
378 |
158.57 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8713.8 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 8428.9 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 TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.092 |
|
|
|
2 |
O |
-0.441 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.092 |
|
|
|
5 |
H |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.138 |
0.562 |
0.000 |
0.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.719 |
0.274 |
0.000 |
y |
0.274 |
3.274 |
0.000 |
z |
0.000 |
0.000 |
2.513 |
<r2> (average value of r
2) Å
2
<r2> |
21.052 |
(<r2>)1/2 |
4.588 |