Vibrational Frequencies calculated at B1B95/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' |
3776 |
3614 |
99.17 |
41.64 |
0.26 |
0.41 |
2 |
A' |
1824 |
1746 |
421.61 |
1.87 |
0.67 |
0.80 |
3 |
A' |
1399 |
1339 |
296.18 |
9.90 |
0.22 |
0.36 |
4 |
A' |
1341 |
1284 |
78.98 |
3.66 |
0.75 |
0.86 |
5 |
A' |
950 |
909 |
184.65 |
9.91 |
0.09 |
0.17 |
6 |
A' |
683 |
654 |
4.13 |
5.91 |
0.47 |
0.64 |
7 |
A' |
600 |
574 |
10.61 |
2.34 |
0.66 |
0.79 |
8 |
A" |
813 |
778 |
13.65 |
0.07 |
0.75 |
0.86 |
9 |
A" |
507 |
486 |
119.09 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5946.5 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 5691.4 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.452 |
|
|
|
2 |
O |
-0.207 |
|
|
|
3 |
O |
-0.267 |
|
|
|
4 |
O |
-0.216 |
|
|
|
5 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.040 |
-2.095 |
0.000 |
2.339 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.992 |
-2.338 |
0.000 |
y |
-2.338 |
-20.169 |
0.000 |
z |
0.000 |
0.000 |
-20.635 |
|
Traceless |
| x | y | z |
x |
-3.590 |
-2.338 |
0.000 |
y |
-2.338 |
2.145 |
0.000 |
z |
0.000 |
0.000 |
1.446 |
|
Polar |
3z2-r2 | 2.892 |
x2-y2 | -3.823 |
xy | -2.338 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.046 |
-0.315 |
0.000 |
y |
-0.315 |
3.642 |
0.000 |
z |
0.000 |
0.000 |
1.686 |
<r2> (average value of r
2) Å
2
<r2> |
54.382 |
(<r2>)1/2 |
7.374 |