Vibrational Frequencies calculated at HF/CEP-121G
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' |
3407 |
3109 |
12.84 |
|
|
|
2 |
A' |
3291 |
3003 |
28.46 |
|
|
|
3 |
A' |
3272 |
2986 |
19.17 |
|
|
|
4 |
A' |
1589 |
1450 |
13.68 |
|
|
|
5 |
A' |
1521 |
1388 |
4.78 |
|
|
|
6 |
A' |
1290 |
1177 |
13.87 |
|
|
|
7 |
A' |
1233 |
1125 |
6.51 |
|
|
|
8 |
A' |
1041 |
950 |
0.00 |
|
|
|
9 |
A' |
523 |
478 |
11.63 |
|
|
|
10 |
A" |
968 |
884 |
6.11 |
|
|
|
11 |
A" |
850 |
776 |
69.17 |
|
|
|
12 |
A" |
569 |
519 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9777.6 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8922.1 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.018 |
|
|
|
2 |
H |
0.129 |
|
|
|
3 |
C |
-0.257 |
|
|
|
4 |
O |
-0.210 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.832 |
0.497 |
0.000 |
2.875 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.003 |
-0.447 |
0.000 |
y |
-0.447 |
-16.225 |
0.000 |
z |
0.000 |
0.000 |
-18.755 |
|
Traceless |
| x | y | z |
x |
-2.513 |
-0.447 |
0.000 |
y |
-0.447 |
3.154 |
0.000 |
z |
0.000 |
0.000 |
-0.641 |
|
Polar |
3z2-r2 | -1.282 |
x2-y2 | -3.778 |
xy | -0.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.716 |
-0.180 |
0.000 |
y |
-0.180 |
3.366 |
0.000 |
z |
0.000 |
0.000 |
1.986 |
<r2> (average value of r
2) Å
2
<r2> |
36.796 |
(<r2>)1/2 |
6.066 |