Vibrational Frequencies calculated at B97D3/daug-cc-pVTZ
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' |
2602 |
2602 |
92.63 |
225.10 |
0.38 |
0.55 |
2 |
A' |
1862 |
1862 |
81.30 |
17.37 |
0.67 |
0.80 |
3 |
A' |
1083 |
1083 |
35.33 |
8.24 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2772.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2772.9 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 B97D3/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.129 |
|
|
|
2 |
H |
0.662 |
|
|
|
3 |
O |
-0.533 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.930 |
1.229 |
0.000 |
1.541 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.549 |
-1.100 |
0.000 |
y |
-1.100 |
-11.736 |
0.000 |
z |
0.000 |
0.000 |
-10.993 |
|
Traceless |
| x | y | z |
x |
-0.184 |
-1.100 |
0.000 |
y |
-1.100 |
-0.465 |
0.000 |
z |
0.000 |
0.000 |
0.650 |
|
Polar |
3z2-r2 | 1.299 |
x2-y2 | 0.187 |
xy | -1.100 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.767 |
-0.211 |
0.000 |
y |
-0.211 |
3.299 |
0.000 |
z |
0.000 |
0.000 |
2.032 |
<r2> (average value of r
2) Å
2
<r2> |
14.335 |
(<r2>)1/2 |
3.786 |