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' |
3904 |
3745 |
27.62 |
66.45 |
0.30 |
0.46 |
2 |
A' |
3132 |
3005 |
31.95 |
73.33 |
0.53 |
0.69 |
3 |
A' |
2997 |
2875 |
63.40 |
143.16 |
0.05 |
0.10 |
4 |
A' |
1508 |
1447 |
3.99 |
14.38 |
0.72 |
0.83 |
5 |
A' |
1487 |
1427 |
5.28 |
6.28 |
0.68 |
0.81 |
6 |
A' |
1384 |
1327 |
26.10 |
2.09 |
0.74 |
0.85 |
7 |
A' |
1112 |
1067 |
32.13 |
6.60 |
0.46 |
0.63 |
8 |
A' |
1075 |
1032 |
90.23 |
0.57 |
0.68 |
0.81 |
9 |
A" |
3047 |
2923 |
76.65 |
74.12 |
0.75 |
0.86 |
10 |
A" |
1490 |
1429 |
3.01 |
15.30 |
0.75 |
0.86 |
11 |
A" |
1174 |
1127 |
0.32 |
4.59 |
0.75 |
0.86 |
12 |
A" |
333 |
319 |
126.20 |
2.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11320.9 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10861.2 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 |
-0.155 |
|
|
|
2 |
O |
-0.404 |
|
|
|
3 |
H |
0.122 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.438 |
0.921 |
0.000 |
1.707 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.619 |
-2.125 |
0.000 |
y |
-2.125 |
-13.088 |
0.000 |
z |
0.000 |
0.000 |
-13.585 |
|
Traceless |
| x | y | z |
x |
1.718 |
-2.125 |
0.000 |
y |
-2.125 |
-0.487 |
0.000 |
z |
0.000 |
0.000 |
-1.231 |
|
Polar |
3z2-r2 | -2.462 |
x2-y2 | 1.469 |
xy | -2.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.525 |
-0.135 |
0.000 |
y |
-0.135 |
2.664 |
0.000 |
z |
0.000 |
0.000 |
2.266 |
<r2> (average value of r
2) Å
2
<r2> |
23.407 |
(<r2>)1/2 |
4.838 |