Vibrational Frequencies calculated at PBEPBE/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 |
3741 |
3710 |
51.68 |
|
|
|
2 |
A |
3208 |
3181 |
8.63 |
|
|
|
3 |
A |
3066 |
3041 |
18.05 |
|
|
|
4 |
A |
1431 |
1419 |
6.46 |
|
|
|
5 |
A |
1323 |
1312 |
22.10 |
|
|
|
6 |
A |
1179 |
1169 |
96.30 |
|
|
|
7 |
A |
1021 |
1012 |
46.23 |
|
|
|
8 |
A |
504 |
500 |
137.86 |
|
|
|
9 |
A |
404 |
400 |
11.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7937.7 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7872.6 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 PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.093 |
|
|
|
2 |
O |
-0.392 |
|
|
|
3 |
H |
0.130 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.163 |
1.436 |
0.259 |
1.468 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.077 |
2.143 |
-0.601 |
y |
2.143 |
-11.232 |
-0.008 |
z |
-0.601 |
-0.008 |
-14.861 |
|
Traceless |
| x | y | z |
x |
0.970 |
2.143 |
-0.601 |
y |
2.143 |
2.237 |
-0.008 |
z |
-0.601 |
-0.008 |
-3.206 |
|
Polar |
3z2-r2 | -6.412 |
x2-y2 | -0.845 |
xy | 2.143 |
xz | -0.601 |
yz | -0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.660 |
0.053 |
0.049 |
y |
0.053 |
2.925 |
-0.018 |
z |
0.049 |
-0.018 |
3.085 |
<r2> (average value of r
2) Å
2
<r2> |
20.939 |
(<r2>)1/2 |
4.576 |