Vibrational Frequencies calculated at LSDA/6-31G**
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' |
3112 |
3054 |
1.44 |
|
|
|
2 |
A' |
2988 |
2932 |
10.31 |
|
|
|
3 |
A' |
1809 |
1775 |
309.60 |
|
|
|
4 |
A' |
1444 |
1417 |
1.19 |
|
|
|
5 |
A' |
1412 |
1386 |
121.85 |
|
|
|
6 |
A' |
1340 |
1315 |
105.06 |
|
|
|
7 |
A' |
1144 |
1123 |
3.82 |
|
|
|
8 |
A' |
1061 |
1041 |
59.70 |
|
|
|
9 |
A' |
857 |
841 |
159.79 |
|
|
|
10 |
A' |
671 |
658 |
17.10 |
|
|
|
11 |
A' |
577 |
566 |
2.93 |
|
|
|
12 |
A' |
350 |
343 |
4.16 |
|
|
|
13 |
A" |
3074 |
3016 |
8.30 |
|
|
|
14 |
A" |
1406 |
1380 |
13.31 |
|
|
|
15 |
A" |
1129 |
1108 |
0.00 |
|
|
|
16 |
A" |
760 |
746 |
14.51 |
|
|
|
17 |
A" |
193 |
189 |
1.83 |
|
|
|
18 |
A" |
157 |
154 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11742.0 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 11522.4 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.644 |
|
|
|
2 |
O |
-0.325 |
|
|
|
3 |
O |
-0.315 |
|
|
|
4 |
O |
-0.304 |
|
|
|
5 |
C |
-0.230 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.417 |
-2.886 |
0.000 |
2.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.977 |
0.056 |
0.000 |
y |
0.056 |
-26.094 |
0.000 |
z |
0.000 |
0.000 |
-26.700 |
|
Traceless |
| x | y | z |
x |
-4.580 |
0.056 |
0.000 |
y |
0.056 |
2.744 |
0.000 |
z |
0.000 |
0.000 |
1.836 |
|
Polar |
3z2-r2 | 3.671 |
x2-y2 | -4.883 |
xy | 0.056 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.665 |
0.345 |
0.000 |
y |
0.345 |
6.265 |
0.000 |
z |
0.000 |
0.000 |
2.900 |
<r2> (average value of r
2) Å
2
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