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 |
3269 |
3207 |
5.77 |
|
|
|
2 |
A |
3088 |
3030 |
25.10 |
|
|
|
3 |
A |
2994 |
2938 |
26.41 |
|
|
|
4 |
A |
1498 |
1470 |
2.88 |
|
|
|
5 |
A |
1335 |
1310 |
18.58 |
|
|
|
6 |
A |
1285 |
1261 |
34.65 |
|
|
|
7 |
A |
1218 |
1195 |
13.15 |
|
|
|
8 |
A |
1145 |
1123 |
1.93 |
|
|
|
9 |
A |
1049 |
1029 |
13.23 |
|
|
|
10 |
A |
945 |
927 |
22.50 |
|
|
|
11 |
A |
915 |
898 |
15.13 |
|
|
|
12 |
A |
801 |
786 |
8.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9769.8 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 9587.1 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.030 |
|
|
|
2 |
N |
-0.295 |
|
|
|
3 |
O |
-0.326 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.190 |
-1.493 |
1.511 |
2.435 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.329 |
-0.157 |
-1.949 |
y |
-0.157 |
-18.828 |
-1.212 |
z |
-1.949 |
-1.212 |
-17.067 |
|
Traceless |
| x | y | z |
x |
1.619 |
-0.157 |
-1.949 |
y |
-0.157 |
-2.130 |
-1.212 |
z |
-1.949 |
-1.212 |
0.511 |
|
Polar |
3z2-r2 | 1.023 |
x2-y2 | 2.499 |
xy | -0.157 |
xz | -1.949 |
yz | -1.212 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.606 |
-0.046 |
-0.185 |
y |
-0.046 |
2.675 |
-0.165 |
z |
-0.185 |
-0.165 |
2.816 |
<r2> (average value of r
2) Å
2
<r2> |
33.141 |
(<r2>)1/2 |
5.757 |