Vibrational Frequencies calculated at B3PW91/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' |
3746 |
3612 |
95.79 |
45.91 |
0.25 |
0.40 |
2 |
A' |
1786 |
1722 |
431.76 |
2.00 |
0.67 |
0.80 |
3 |
A' |
1367 |
1318 |
319.93 |
11.74 |
0.20 |
0.33 |
4 |
A' |
1324 |
1276 |
57.82 |
4.82 |
0.74 |
0.85 |
5 |
A' |
919 |
886 |
200.73 |
9.95 |
0.09 |
0.16 |
6 |
A' |
662 |
638 |
16.84 |
8.59 |
0.45 |
0.62 |
7 |
A' |
592 |
570 |
8.78 |
3.36 |
0.62 |
0.77 |
8 |
A" |
783 |
755 |
9.20 |
0.10 |
0.75 |
0.86 |
9 |
A" |
481 |
464 |
137.16 |
1.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5829.0 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 5620.9 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.228 |
|
|
|
2 |
O |
-0.210 |
|
|
|
3 |
O |
-0.181 |
|
|
|
4 |
O |
-0.133 |
|
|
|
5 |
H |
0.296 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.167 |
-2.083 |
0.000 |
2.388 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.416 |
-2.622 |
0.000 |
y |
-2.622 |
-20.600 |
0.000 |
z |
0.000 |
0.000 |
-20.930 |
|
Traceless |
| x | y | z |
x |
-3.651 |
-2.622 |
0.000 |
y |
-2.622 |
2.073 |
0.000 |
z |
0.000 |
0.000 |
1.578 |
|
Polar |
3z2-r2 | 3.156 |
x2-y2 | -3.816 |
xy | -2.622 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.230 |
-0.302 |
0.000 |
y |
-0.302 |
3.751 |
0.000 |
z |
0.000 |
0.000 |
1.669 |
<r2> (average value of r
2) Å
2
<r2> |
55.307 |
(<r2>)1/2 |
7.437 |