Vibrational Frequencies calculated at SVWN/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' |
3802 |
3759 |
36.40 |
|
|
|
2 |
A' |
3552 |
3511 |
21.26 |
|
|
|
3 |
A' |
3415 |
3375 |
1.00 |
|
|
|
4 |
A' |
3230 |
3193 |
989.75 |
|
|
|
5 |
A' |
1590 |
1572 |
17.77 |
|
|
|
6 |
A' |
1566 |
1548 |
53.60 |
|
|
|
7 |
A' |
1018 |
1006 |
185.53 |
|
|
|
8 |
A' |
537 |
531 |
104.12 |
|
|
|
9 |
A' |
283 |
280 |
16.80 |
|
|
|
10 |
A' |
184 |
182 |
55.65 |
|
|
|
11 |
A" |
3549 |
3508 |
24.77 |
|
|
|
12 |
A" |
1583 |
1565 |
31.60 |
|
|
|
13 |
A" |
848 |
838 |
135.95 |
|
|
|
14 |
A" |
196 |
194 |
47.96 |
|
|
|
15 |
A" |
75i |
74i |
86.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12639.1 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 12493.8 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.283 |
|
|
|
2 |
O |
-0.594 |
|
|
|
3 |
N |
-0.713 |
|
|
|
4 |
H |
0.257 |
|
|
|
5 |
H |
0.250 |
|
|
|
6 |
H |
0.259 |
|
|
|
7 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.402 |
-3.945 |
0.000 |
4.187 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.991 |
3.462 |
0.000 |
y |
3.462 |
-13.071 |
0.000 |
z |
0.000 |
0.000 |
-13.842 |
|
Traceless |
| x | y | z |
x |
1.466 |
3.462 |
0.000 |
y |
3.462 |
-0.154 |
0.000 |
z |
0.000 |
0.000 |
-1.311 |
|
Polar |
3z2-r2 | -2.622 |
x2-y2 | 1.080 |
xy | 3.462 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.596 |
0.195 |
0.000 |
y |
0.195 |
3.568 |
0.000 |
z |
0.000 |
0.000 |
2.307 |
<r2> (average value of r
2) Å
2
<r2> |
52.012 |
(<r2>)1/2 |
7.212 |