Vibrational Frequencies calculated at HSEh1PBE/STO-3G
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 |
2936 |
69.55 |
109.41 |
0.31 |
0.47 |
2 |
A' |
1447 |
1277 |
8.87 |
8.27 |
0.46 |
0.63 |
3 |
A' |
1179 |
1041 |
66.05 |
10.47 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 2975.0 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 2627.2 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 HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.021 |
|
|
|
2 |
O |
-0.194 |
|
|
|
3 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.436 |
-1.719 |
0.000 |
2.239 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.185 |
1.146 |
0.000 |
y |
1.146 |
-11.933 |
0.000 |
z |
0.000 |
0.000 |
-9.435 |
|
Traceless |
| x | y | z |
x |
1.499 |
1.146 |
0.000 |
y |
1.146 |
-2.623 |
0.000 |
z |
0.000 |
0.000 |
1.124 |
|
Polar |
3z2-r2 | 2.248 |
x2-y2 | 2.748 |
xy | 1.146 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.991 |
0.430 |
0.000 |
y |
0.430 |
1.510 |
0.000 |
z |
0.000 |
0.000 |
0.626 |
<r2> (average value of r
2) Å
2
<r2> |
14.106 |
(<r2>)1/2 |
3.756 |