Vibrational Frequencies calculated at HF/SDD
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' |
4081 |
3674 |
105.46 |
|
|
|
2 |
A' |
3469 |
3124 |
8.86 |
|
|
|
3 |
A' |
3341 |
3009 |
6.58 |
|
|
|
4 |
A' |
1873 |
1686 |
0.02 |
|
|
|
5 |
A' |
1586 |
1428 |
13.53 |
|
|
|
6 |
A' |
1445 |
1301 |
119.37 |
|
|
|
7 |
A' |
1286 |
1158 |
10.80 |
|
|
|
8 |
A' |
998 |
899 |
113.04 |
|
|
|
9 |
A' |
550 |
495 |
11.11 |
|
|
|
10 |
A" |
1176 |
1058 |
59.83 |
|
|
|
11 |
A" |
865 |
779 |
0.15 |
|
|
|
12 |
A" |
419 |
377 |
258.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10543.7 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9493.6 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.282 |
|
|
|
2 |
N |
0.012 |
|
|
|
3 |
O |
-0.569 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.420 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.637 |
-0.020 |
0.000 |
0.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.889 |
-1.772 |
0.000 |
y |
-1.772 |
-20.267 |
0.000 |
z |
0.000 |
0.000 |
-19.253 |
|
Traceless |
| x | y | z |
x |
8.872 |
-1.772 |
0.000 |
y |
-1.772 |
-5.196 |
0.000 |
z |
0.000 |
0.000 |
-3.675 |
|
Polar |
3z2-r2 | -7.351 |
x2-y2 | 9.379 |
xy | -1.772 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.262 |
-0.181 |
0.000 |
y |
-0.181 |
2.596 |
0.000 |
z |
0.000 |
0.000 |
1.258 |
<r2> (average value of r
2) Å
2
<r2> |
41.025 |
(<r2>)1/2 |
6.405 |