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 |
3741 |
3368 |
6.20 |
|
|
|
2 |
A |
3473 |
3127 |
22.68 |
|
|
|
3 |
A |
3353 |
3019 |
30.69 |
|
|
|
4 |
A |
1674 |
1507 |
0.55 |
|
|
|
5 |
A |
1422 |
1280 |
25.42 |
|
|
|
6 |
A |
1371 |
1235 |
37.06 |
|
|
|
7 |
A |
1335 |
1202 |
0.66 |
|
|
|
8 |
A |
1320 |
1189 |
32.29 |
|
|
|
9 |
A |
1169 |
1053 |
7.60 |
|
|
|
10 |
A |
1063 |
957 |
32.53 |
|
|
|
11 |
A |
868 |
782 |
49.01 |
|
|
|
12 |
A |
810 |
729 |
5.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10799.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9723.8 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 |
-0.050 |
|
|
|
2 |
N |
-0.282 |
|
|
|
3 |
O |
-0.389 |
|
|
|
4 |
H |
0.195 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
H |
0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.766 |
-2.369 |
1.947 |
3.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.965 |
-0.159 |
-2.439 |
y |
-0.159 |
-20.297 |
-1.575 |
z |
-2.439 |
-1.575 |
-17.476 |
|
Traceless |
| x | y | z |
x |
2.922 |
-0.159 |
-2.439 |
y |
-0.159 |
-3.577 |
-1.575 |
z |
-2.439 |
-1.575 |
0.655 |
|
Polar |
3z2-r2 | 1.311 |
x2-y2 | 4.332 |
xy | -0.159 |
xz | -2.439 |
yz | -1.575 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.495 |
0.172 |
-0.095 |
y |
0.172 |
3.040 |
-0.047 |
z |
-0.095 |
-0.047 |
2.200 |
<r2> (average value of r
2) Å
2
<r2> |
34.053 |
(<r2>)1/2 |
5.835 |