Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3768 |
3612 |
20.72 |
|
|
|
2 |
A |
3283 |
3147 |
8.41 |
|
|
|
3 |
A |
3140 |
3010 |
10.81 |
|
|
|
4 |
A |
1449 |
1389 |
10.75 |
|
|
|
5 |
A |
1434 |
1375 |
34.30 |
|
|
|
6 |
A |
1234 |
1183 |
33.39 |
|
|
|
7 |
A |
1182 |
1133 |
8.85 |
|
|
|
8 |
A |
915 |
877 |
11.33 |
|
|
|
9 |
A |
745 |
714 |
45.52 |
|
|
|
10 |
A |
494 |
474 |
2.16 |
|
|
|
11 |
A |
289 |
277 |
46.09 |
|
|
|
12 |
A |
163 |
156 |
133.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9046.8 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8672.2 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.315 |
|
|
|
2 |
O |
-0.143 |
|
|
|
3 |
O |
-0.399 |
|
|
|
4 |
H |
0.221 |
|
|
|
5 |
H |
0.219 |
|
|
|
6 |
H |
0.418 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.150 |
0.360 |
1.290 |
1.348 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.792 |
0.008 |
-3.340 |
y |
0.008 |
-18.291 |
-0.479 |
z |
-3.340 |
-0.479 |
-17.677 |
|
Traceless |
| x | y | z |
x |
3.192 |
0.008 |
-3.340 |
y |
0.008 |
-2.056 |
-0.479 |
z |
-3.340 |
-0.479 |
-1.136 |
|
Polar |
3z2-r2 | -2.271 |
x2-y2 | 3.499 |
xy | 0.008 |
xz | -3.340 |
yz | -0.479 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.252 |
-0.124 |
-0.183 |
y |
-0.124 |
2.553 |
-0.125 |
z |
-0.183 |
-0.125 |
2.160 |
<r2> (average value of r
2) Å
2
<r2> |
41.688 |
(<r2>)1/2 |
6.457 |