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 |
A1 |
3157 |
2881 |
38.70 |
134.77 |
0.20 |
0.33 |
2 |
A1 |
1862 |
1699 |
102.61 |
13.01 |
0.14 |
0.25 |
3 |
A1 |
1641 |
1497 |
31.46 |
18.33 |
0.58 |
0.74 |
4 |
B1 |
1314 |
1199 |
6.02 |
0.12 |
0.75 |
0.86 |
5 |
B2 |
3264 |
2978 |
98.11 |
59.98 |
0.75 |
0.86 |
6 |
B2 |
1350 |
1232 |
18.33 |
4.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6293.4 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5742.7 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 |
O |
-0.262 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
H |
0.116 |
|
|
|
4 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.139 |
3.139 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.720 |
0.000 |
0.000 |
y |
0.000 |
-11.422 |
0.000 |
z |
0.000 |
0.000 |
-12.526 |
|
Traceless |
| x | y | z |
x |
0.254 |
0.000 |
0.000 |
y |
0.000 |
0.701 |
0.000 |
z |
0.000 |
0.000 |
-0.955 |
|
Polar |
3z2-r2 | -1.910 |
x2-y2 | -0.297 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.035 |
0.000 |
0.000 |
y |
0.000 |
1.746 |
0.000 |
z |
0.000 |
0.000 |
2.951 |
<r2> (average value of r
2) Å
2
<r2> |
15.557 |
(<r2>)1/2 |
3.944 |