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' |
3173 |
3042 |
11.76 |
52.33 |
0.72 |
0.84 |
2 |
A' |
3051 |
2925 |
2.43 |
139.12 |
0.01 |
0.02 |
3 |
A' |
2902 |
2781 |
147.81 |
155.49 |
0.34 |
0.51 |
4 |
A' |
1864 |
1786 |
186.16 |
8.87 |
0.69 |
0.82 |
5 |
A' |
1474 |
1413 |
25.56 |
17.38 |
0.65 |
0.79 |
6 |
A' |
1440 |
1380 |
14.24 |
6.48 |
0.59 |
0.74 |
7 |
A' |
1385 |
1327 |
31.00 |
4.31 |
0.69 |
0.82 |
8 |
A' |
1140 |
1093 |
25.05 |
2.00 |
0.35 |
0.52 |
9 |
A' |
900 |
863 |
6.60 |
5.13 |
0.43 |
0.60 |
10 |
A' |
510 |
489 |
13.46 |
1.39 |
0.50 |
0.66 |
11 |
A" |
3116 |
2987 |
8.99 |
69.21 |
0.75 |
0.86 |
12 |
A" |
1481 |
1420 |
13.78 |
10.02 |
0.75 |
0.86 |
13 |
A" |
1141 |
1094 |
0.96 |
1.30 |
0.75 |
0.86 |
14 |
A" |
774 |
742 |
1.20 |
5.98 |
0.75 |
0.86 |
15 |
A" |
158 |
152 |
0.37 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12254.8 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11746.2 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
C |
-0.739 |
|
|
|
3 |
O |
-0.282 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
H |
0.251 |
|
|
|
6 |
H |
0.245 |
|
|
|
7 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.669 |
-0.290 |
0.000 |
2.684 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.766 |
-0.865 |
0.000 |
y |
-0.865 |
-17.934 |
0.000 |
z |
0.000 |
0.000 |
-17.807 |
|
Traceless |
| x | y | z |
x |
-2.896 |
-0.865 |
0.000 |
y |
-0.865 |
1.352 |
0.000 |
z |
0.000 |
0.000 |
1.543 |
|
Polar |
3z2-r2 | 3.087 |
x2-y2 | -2.832 |
xy | -0.865 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.576 |
0.118 |
0.000 |
y |
0.118 |
3.881 |
0.000 |
z |
0.000 |
0.000 |
2.762 |
<r2> (average value of r
2) Å
2
<r2> |
46.646 |
(<r2>)1/2 |
6.830 |