Vibrational Frequencies calculated at HF/3-21G*
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 |
3325 |
3001 |
26.09 |
|
|
|
2 |
A |
3294 |
2973 |
1.43 |
|
|
|
3 |
A |
3288 |
2968 |
19.90 |
|
|
|
4 |
A |
3262 |
2945 |
5.63 |
|
|
|
5 |
A |
3221 |
2907 |
11.82 |
|
|
|
6 |
A |
2003 |
1808 |
578.10 |
|
|
|
7 |
A |
1684 |
1520 |
5.85 |
|
|
|
8 |
A |
1669 |
1507 |
7.02 |
|
|
|
9 |
A |
1655 |
1494 |
7.08 |
|
|
|
10 |
A |
1583 |
1429 |
10.45 |
|
|
|
11 |
A |
1542 |
1391 |
19.19 |
|
|
|
12 |
A |
1433 |
1293 |
0.28 |
|
|
|
13 |
A |
1285 |
1160 |
8.38 |
|
|
|
14 |
A |
1277 |
1153 |
564.72 |
|
|
|
15 |
A |
1239 |
1118 |
38.15 |
|
|
|
16 |
A |
1070 |
965 |
87.60 |
|
|
|
17 |
A |
980 |
885 |
162.16 |
|
|
|
18 |
A |
913 |
824 |
0.78 |
|
|
|
19 |
A |
738 |
666 |
46.15 |
|
|
|
20 |
A |
660 |
596 |
129.93 |
|
|
|
21 |
A |
548 |
494 |
4.94 |
|
|
|
22 |
A |
472 |
426 |
16.63 |
|
|
|
23 |
A |
337 |
304 |
8.49 |
|
|
|
24 |
A |
261 |
236 |
1.02 |
|
|
|
25 |
A |
191 |
173 |
0.11 |
|
|
|
26 |
A |
90 |
81 |
0.97 |
|
|
|
27 |
A |
74 |
66 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19046.0 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 17190.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.696 |
-0.533 |
|
|
2 |
H |
0.243 |
-0.006 |
|
|
3 |
H |
0.243 |
-0.006 |
|
|
4 |
C |
-0.102 |
0.439 |
|
|
5 |
H |
0.238 |
0.115 |
|
|
6 |
H |
0.213 |
0.097 |
|
|
7 |
H |
0.238 |
0.115 |
|
|
8 |
C |
-0.606 |
-0.367 |
|
|
9 |
O |
-0.537 |
-0.549 |
|
|
10 |
Cl |
-0.067 |
-0.226 |
|
|
11 |
C |
0.834 |
0.922 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.509 |
-2.879 |
0.000 |
4.539 |
CHELPG |
-3.516 |
-2.763 |
0.000 |
4.472 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.577 |
-0.956 |
-0.000 |
y |
-0.956 |
-47.022 |
-0.001 |
z |
-0.000 |
-0.001 |
-41.190 |
|
Traceless |
| x | y | z |
x |
1.529 |
-0.956 |
-0.000 |
y |
-0.956 |
-5.139 |
-0.001 |
z |
-0.000 |
-0.001 |
3.610 |
|
Polar |
3z2-r2 | 7.220 |
x2-y2 | 4.445 |
xy | -0.956 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.416 |
0.011 |
-0.000 |
y |
0.011 |
6.894 |
0.000 |
z |
-0.000 |
0.000 |
4.171 |
<r2> (average value of r
2) Å
2
<r2> |
234.920 |
(<r2>)1/2 |
15.327 |