Vibrational Frequencies calculated at PBE1PBE/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 |
3863 |
3702 |
33.95 |
|
|
|
2 |
A |
3276 |
3140 |
23.58 |
|
|
|
3 |
A |
3128 |
2998 |
29.56 |
|
|
|
4 |
A |
1503 |
1440 |
9.59 |
|
|
|
5 |
A |
1390 |
1332 |
37.13 |
|
|
|
6 |
A |
1243 |
1191 |
103.26 |
|
|
|
7 |
A |
1083 |
1038 |
49.28 |
|
|
|
8 |
A |
656 |
629 |
81.35 |
|
|
|
9 |
A |
460 |
441 |
101.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8300.1 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 7955.7 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.340 |
|
|
|
2 |
O |
-0.486 |
|
|
|
3 |
H |
0.221 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
H |
0.407 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.058 |
1.628 |
0.233 |
1.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.476 |
-2.270 |
0.789 |
y |
-2.270 |
-10.923 |
-0.041 |
z |
0.789 |
-0.041 |
-14.184 |
|
Traceless |
| x | y | z |
x |
1.078 |
-2.270 |
0.789 |
y |
-2.270 |
1.907 |
-0.041 |
z |
0.789 |
-0.041 |
-2.985 |
|
Polar |
3z2-r2 | -5.970 |
x2-y2 | -0.553 |
xy | -2.270 |
xz | 0.789 |
yz | -0.041 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.739 |
-0.123 |
0.050 |
y |
-0.123 |
2.284 |
0.003 |
z |
0.050 |
0.003 |
1.523 |
<r2> (average value of r
2) Å
2
<r2> |
20.400 |
(<r2>)1/2 |
4.517 |