Vibrational Frequencies calculated at B3LYP/cc-pVQZ
| 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' |
3721 |
3605 |
93.86 |
46.30 |
0.22 |
0.36 |
| 2 |
A' |
1756 |
1701 |
400.98 |
2.08 |
0.73 |
0.84 |
| 3 |
A' |
1351 |
1309 |
311.07 |
11.22 |
0.19 |
0.32 |
| 4 |
A' |
1324 |
1282 |
46.06 |
4.70 |
0.63 |
0.77 |
| 5 |
A' |
907 |
878 |
182.45 |
9.94 |
0.08 |
0.16 |
| 6 |
A' |
654 |
634 |
14.26 |
7.45 |
0.40 |
0.58 |
| 7 |
A' |
590 |
571 |
7.38 |
2.52 |
0.60 |
0.75 |
| 8 |
A" |
788 |
763 |
10.66 |
0.04 |
0.75 |
0.86 |
| 9 |
A" |
492 |
477 |
116.84 |
1.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5790.6 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 5609.9 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 B3LYP/cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.465 |
|
|
|
| 2 |
O |
-0.254 |
|
|
|
| 3 |
O |
-0.270 |
|
|
|
| 4 |
O |
-0.212 |
|
|
|
| 5 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.073 |
-2.015 |
0.000 |
2.283 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.259 |
-2.417 |
0.000 |
| y |
-2.417 |
-20.545 |
0.000 |
| z |
0.000 |
0.000 |
-20.974 |
|
| Traceless |
| | x | y | z |
| x |
-3.500 |
-2.417 |
0.000 |
| y |
-2.417 |
2.072 |
0.000 |
| z |
0.000 |
0.000 |
1.428 |
|
| Polar |
| 3z2-r2 | 2.856 |
| x2-y2 | -3.714 |
| xy | -2.417 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.365 |
-0.268 |
0.000 |
| y |
-0.268 |
4.073 |
0.000 |
| z |
0.000 |
0.000 |
2.031 |
<r2> (average value of r
2) Å
2
| <r2> |
55.378 |
| (<r2>)1/2 |
7.442 |