Vibrational Frequencies calculated at B1B95/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' |
3770 |
3624 |
79.63 |
|
|
|
| 2 |
A' |
1832 |
1761 |
149.47 |
|
|
|
| 3 |
A' |
1306 |
1256 |
184.56 |
|
|
|
| 4 |
A' |
879 |
845 |
151.45 |
|
|
|
| 5 |
A' |
653 |
627 |
81.71 |
|
|
|
| 6 |
A" |
601 |
578 |
96.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4520.5 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4345.1 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 B1B95/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
H |
0.167 |
|
|
|
| 2 |
O |
-0.166 |
|
|
|
| 3 |
N |
0.129 |
|
|
|
| 4 |
O |
-0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
2.044 |
0.571 |
0.000 |
2.122 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-13.235 |
0.581 |
0.000 |
| y |
0.581 |
-17.696 |
0.000 |
| z |
0.000 |
0.000 |
-15.452 |
|
| Traceless |
| | x | y | z |
| x |
3.339 |
0.581 |
0.000 |
| y |
0.581 |
-3.353 |
0.000 |
| z |
0.000 |
0.000 |
0.013 |
|
| Polar |
| 3z2-r2 | 0.027 |
| x2-y2 | 4.461 |
| xy | 0.581 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.626 |
-0.424 |
0.000 |
| y |
-0.424 |
1.684 |
0.000 |
| z |
0.000 |
0.000 |
1.036 |
<r2> (average value of r
2) Å
2
| <r2> |
33.613 |
| (<r2>)1/2 |
5.798 |