Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3773 |
3724 |
47.96 |
|
|
|
2 |
A |
3212 |
3170 |
14.61 |
|
|
|
3 |
A |
3069 |
3029 |
23.46 |
|
|
|
4 |
A |
1447 |
1429 |
6.70 |
|
|
|
5 |
A |
1335 |
1318 |
25.16 |
|
|
|
6 |
A |
1163 |
1148 |
90.68 |
|
|
|
7 |
A |
1034 |
1020 |
48.75 |
|
|
|
8 |
A |
544 |
537 |
98.65 |
|
|
|
9 |
A |
417 |
412 |
41.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7997.0 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7893.1 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.112 |
|
|
|
2 |
O |
-0.386 |
|
|
|
3 |
H |
0.140 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.093 |
1.430 |
0.260 |
1.456 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.962 |
2.134 |
-0.638 |
y |
2.134 |
-11.160 |
-0.017 |
z |
-0.638 |
-0.017 |
-14.585 |
|
Traceless |
| x | y | z |
x |
0.910 |
2.134 |
-0.638 |
y |
2.134 |
2.113 |
-0.017 |
z |
-0.638 |
-0.017 |
-3.023 |
|
Polar |
3z2-r2 | -6.047 |
x2-y2 | -0.802 |
xy | 2.134 |
xz | -0.638 |
yz | -0.017 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.621 |
0.048 |
0.048 |
y |
0.048 |
2.907 |
-0.015 |
z |
0.048 |
-0.015 |
2.926 |
<r2> (average value of r
2) Å
2
<r2> |
20.831 |
(<r2>)1/2 |
4.564 |