Vibrational Frequencies calculated at PBEPBEultrafine_cp_opt/aug-cc-pVTZ
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' |
3766 |
3728 |
45.77 |
|
|
|
2 |
A' |
3511 |
3476 |
10.22 |
|
|
|
3 |
A' |
3392 |
3358 |
19.73 |
|
|
|
4 |
A' |
3354 |
3321 |
728.25 |
|
|
|
5 |
A' |
1633 |
1616 |
6.52 |
|
|
|
6 |
A' |
1605 |
1589 |
44.96 |
|
|
|
7 |
A' |
1062 |
1052 |
121.27 |
|
|
|
8 |
A' |
472 |
467 |
75.05 |
|
|
|
9 |
A' |
211 |
208 |
27.29 |
|
|
|
10 |
A' |
182 |
180 |
22.65 |
|
|
|
11 |
A" |
3514 |
3479 |
9.40 |
|
|
|
12 |
A" |
1616 |
1600 |
16.96 |
|
|
|
13 |
A" |
732 |
725 |
71.52 |
|
|
|
14 |
A" |
191 |
189 |
33.65 |
|
|
|
15 |
A" |
18 |
18 |
65.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12628.8 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 12502.5 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_cp_opt/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
N |
-0.397 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.163 |
-3.428 |
0.000 |
3.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.292 |
-3.084 |
0.000 |
y |
-3.084 |
-13.244 |
0.000 |
z |
0.000 |
0.000 |
-14.291 |
|
Traceless |
| x | y | z |
x |
1.476 |
-3.084 |
0.000 |
y |
-3.084 |
0.048 |
0.000 |
z |
0.000 |
0.000 |
-1.523 |
|
Polar |
3z2-r2 | -3.047 |
x2-y2 | 0.952 |
xy | -3.084 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.176 |
-0.065 |
0.000 |
y |
-0.065 |
2.508 |
0.000 |
z |
0.000 |
0.000 |
2.164 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |