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' |
3093 |
3036 |
9.46 |
|
|
|
2 |
A' |
2966 |
2911 |
1.13 |
|
|
|
3 |
A' |
1667 |
1635 |
67.76 |
|
|
|
4 |
A' |
1402 |
1375 |
26.61 |
|
|
|
5 |
A' |
1306 |
1281 |
47.01 |
|
|
|
6 |
A' |
1128 |
1107 |
15.45 |
|
|
|
7 |
A' |
860 |
844 |
33.07 |
|
|
|
8 |
A' |
565 |
554 |
1.76 |
|
|
|
9 |
A" |
3062 |
3005 |
0.02 |
|
|
|
10 |
A" |
1396 |
1370 |
15.48 |
|
|
|
11 |
A" |
921 |
904 |
0.20 |
|
|
|
12 |
A" |
182 |
179 |
4.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9273.0 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9099.6 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 |
C |
-0.451 |
|
|
|
2 |
N |
0.053 |
|
|
|
3 |
O |
-0.237 |
|
|
|
4 |
H |
0.196 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.053 |
-1.340 |
0.000 |
2.451 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.726 |
0.352 |
0.000 |
y |
0.352 |
-18.929 |
0.000 |
z |
0.000 |
0.000 |
-16.419 |
|
Traceless |
| x | y | z |
x |
-0.052 |
0.352 |
0.000 |
y |
0.352 |
-1.857 |
0.000 |
z |
0.000 |
0.000 |
1.909 |
|
Polar |
3z2-r2 | 3.818 |
x2-y2 | 1.203 |
xy | 0.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.320 |
0.353 |
0.000 |
y |
0.353 |
2.931 |
0.000 |
z |
0.000 |
0.000 |
2.458 |
<r2> (average value of r
2) Å
2
<r2> |
41.047 |
(<r2>)1/2 |
6.407 |