Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
3493 |
3191 |
16.10 |
39.79 |
0.30 |
0.47 |
2 |
A' |
1679 |
1534 |
26.14 |
0.74 |
0.59 |
0.74 |
3 |
A' |
1272 |
1162 |
129.75 |
4.10 |
0.29 |
0.45 |
4 |
A' |
1247 |
1139 |
5.10 |
8.64 |
0.70 |
0.83 |
5 |
A' |
862 |
787 |
40.11 |
9.11 |
0.13 |
0.22 |
6 |
A' |
503 |
460 |
0.67 |
4.35 |
0.60 |
0.75 |
7 |
A' |
399 |
365 |
5.98 |
1.99 |
0.64 |
0.78 |
8 |
A" |
539 |
492 |
9.41 |
0.45 |
0.75 |
0.86 |
9 |
A" |
497 |
454 |
50.62 |
6.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5244.9 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4791.7 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.116 |
|
|
|
2 |
O |
-0.121 |
|
|
|
3 |
O |
-0.103 |
|
|
|
4 |
O |
-0.079 |
|
|
|
5 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.920 |
-1.262 |
0.000 |
1.562 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.660 |
-1.715 |
0.000 |
y |
-1.715 |
-18.333 |
0.000 |
z |
0.000 |
0.000 |
-18.506 |
|
Traceless |
| x | y | z |
x |
-2.241 |
-1.715 |
0.000 |
y |
-1.715 |
1.250 |
0.000 |
z |
0.000 |
0.000 |
0.991 |
|
Polar |
3z2-r2 | 1.981 |
x2-y2 | -2.327 |
xy | -1.715 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.724 |
-0.415 |
0.000 |
y |
-0.415 |
2.699 |
0.000 |
z |
0.000 |
0.000 |
0.374 |
<r2> (average value of r
2) Å
2
<r2> |
61.572 |
(<r2>)1/2 |
7.847 |