Vibrational Frequencies calculated at HF/CEP-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 |
3459 |
3118 |
52.85 |
|
|
|
2 |
A |
3362 |
3030 |
60.08 |
|
|
|
3 |
A |
3295 |
2970 |
46.86 |
|
|
|
4 |
A |
3294 |
2969 |
123.65 |
|
|
|
5 |
A |
3211 |
2894 |
82.31 |
|
|
|
6 |
A |
1639 |
1477 |
11.14 |
|
|
|
7 |
A |
1633 |
1472 |
8.34 |
|
|
|
8 |
A |
1615 |
1456 |
1.06 |
|
|
|
9 |
A |
1566 |
1412 |
12.58 |
|
|
|
10 |
A |
1346 |
1213 |
99.53 |
|
|
|
11 |
A |
1326 |
1195 |
136.08 |
|
|
|
12 |
A |
1263 |
1138 |
4.34 |
|
|
|
13 |
A |
1193 |
1075 |
22.45 |
|
|
|
14 |
A |
991 |
893 |
34.05 |
|
|
|
15 |
A |
748 |
674 |
44.76 |
|
|
|
16 |
A |
418 |
377 |
6.68 |
|
|
|
17 |
A |
267 |
241 |
18.33 |
|
|
|
18 |
A |
175 |
157 |
3.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15398.8 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 13880.5 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.360 |
|
|
|
2 |
C |
-0.214 |
|
|
|
3 |
C |
-0.169 |
|
|
|
4 |
H |
0.181 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.657 |
1.840 |
-0.245 |
1.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.571 |
-0.099 |
-0.571 |
y |
-0.099 |
-20.299 |
-0.666 |
z |
-0.571 |
-0.666 |
-20.355 |
|
Traceless |
| x | y | z |
x |
4.756 |
-0.099 |
-0.571 |
y |
-0.099 |
-2.337 |
-0.666 |
z |
-0.571 |
-0.666 |
-2.419 |
|
Polar |
3z2-r2 | -4.839 |
x2-y2 | 4.728 |
xy | -0.099 |
xz | -0.571 |
yz | -0.666 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.997 |
0.105 |
0.048 |
y |
0.105 |
2.959 |
-0.079 |
z |
0.048 |
-0.079 |
2.562 |
<r2> (average value of r
2) Å
2
<r2> |
43.489 |
(<r2>)1/2 |
6.595 |