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' |
4126 |
3727 |
46.34 |
|
|
|
2 |
A' |
3411 |
3082 |
27.27 |
|
|
|
3 |
A' |
3384 |
3057 |
4.52 |
|
|
|
4 |
A' |
3302 |
2983 |
8.46 |
|
|
|
5 |
A' |
1827 |
1650 |
231.01 |
|
|
|
6 |
A' |
1573 |
1421 |
25.77 |
|
|
|
7 |
A' |
1444 |
1304 |
11.60 |
|
|
|
8 |
A' |
1423 |
1286 |
3.95 |
|
|
|
9 |
A' |
1220 |
1102 |
234.79 |
|
|
|
10 |
A' |
1029 |
930 |
15.49 |
|
|
|
11 |
A' |
523 |
473 |
15.61 |
|
|
|
12 |
A" |
1108 |
1001 |
30.31 |
|
|
|
13 |
A" |
943 |
852 |
108.12 |
|
|
|
14 |
A" |
772 |
697 |
0.02 |
|
|
|
15 |
A" |
436 |
394 |
135.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13260.3 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 11979.3 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 |
-0.556 |
|
|
|
2 |
C |
0.149 |
|
|
|
3 |
O |
-0.590 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.447 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.716 |
-0.817 |
0.000 |
1.086 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.478 |
1.333 |
0.000 |
y |
1.333 |
-13.977 |
0.000 |
z |
0.000 |
0.000 |
-21.221 |
|
Traceless |
| x | y | z |
x |
-2.879 |
1.333 |
0.000 |
y |
1.333 |
6.872 |
0.000 |
z |
0.000 |
0.000 |
-3.993 |
|
Polar |
3z2-r2 | -7.987 |
x2-y2 | -6.501 |
xy | 1.333 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.282 |
-0.552 |
0.000 |
y |
-0.552 |
3.809 |
0.000 |
z |
0.000 |
0.000 |
2.343 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |