Vibrational Frequencies calculated at HF/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' |
4064 |
3700 |
158.74 |
32.20 |
0.18 |
0.30 |
2 |
A' |
1921 |
1748 |
696.03 |
1.98 |
0.53 |
0.70 |
3 |
A' |
1574 |
1433 |
355.84 |
14.03 |
0.21 |
0.35 |
4 |
A' |
1480 |
1347 |
189.63 |
1.30 |
0.61 |
0.76 |
5 |
A' |
1128 |
1027 |
112.42 |
14.93 |
0.06 |
0.12 |
6 |
A' |
790 |
719 |
4.20 |
2.59 |
0.46 |
0.63 |
7 |
A' |
690 |
628 |
12.39 |
1.37 |
0.63 |
0.77 |
8 |
A" |
927 |
844 |
25.34 |
0.10 |
0.75 |
0.86 |
9 |
A" |
535 |
487 |
136.85 |
0.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6553.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 5966.1 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.063 |
|
|
|
2 |
O |
-0.267 |
|
|
|
3 |
O |
-0.518 |
|
|
|
4 |
O |
-0.517 |
|
|
|
5 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.920 |
-2.596 |
0.000 |
2.754 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.777 |
-2.270 |
0.000 |
y |
-2.270 |
-20.024 |
0.000 |
z |
0.000 |
0.000 |
-20.860 |
|
Traceless |
| x | y | z |
x |
-4.336 |
-2.270 |
0.000 |
y |
-2.270 |
2.795 |
0.000 |
z |
0.000 |
0.000 |
1.541 |
|
Polar |
3z2-r2 | 3.082 |
x2-y2 | -4.753 |
xy | -2.270 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.262 |
-0.325 |
0.000 |
y |
-0.325 |
3.621 |
0.000 |
z |
0.000 |
0.000 |
2.185 |
<r2> (average value of r
2) Å
2
<r2> |
52.643 |
(<r2>)1/2 |
7.256 |