Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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' |
3830 |
3702 |
25.25 |
71.93 |
0.26 |
0.41 |
2 |
A' |
3102 |
2998 |
30.22 |
72.92 |
0.49 |
0.66 |
3 |
A' |
2985 |
2886 |
63.34 |
155.35 |
0.04 |
0.09 |
4 |
A' |
1511 |
1461 |
3.92 |
10.19 |
0.72 |
0.84 |
5 |
A' |
1482 |
1433 |
3.89 |
3.31 |
0.44 |
0.61 |
6 |
A' |
1375 |
1330 |
26.62 |
1.83 |
0.74 |
0.85 |
7 |
A' |
1083 |
1046 |
0.85 |
5.42 |
0.40 |
0.57 |
8 |
A' |
1046 |
1011 |
119.22 |
1.63 |
0.48 |
0.65 |
9 |
A" |
3028 |
2927 |
67.79 |
71.33 |
0.75 |
0.86 |
10 |
A" |
1496 |
1446 |
1.96 |
10.72 |
0.75 |
0.86 |
11 |
A" |
1171 |
1132 |
0.60 |
3.71 |
0.75 |
0.86 |
12 |
A" |
301 |
291 |
110.76 |
2.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11204.0 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 10830.9 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.061 |
|
|
|
2 |
O |
-0.350 |
|
|
|
3 |
H |
0.097 |
|
|
|
4 |
H |
0.056 |
|
|
|
5 |
H |
0.056 |
|
|
|
6 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.349 |
0.881 |
0.000 |
1.611 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.813 |
-2.065 |
0.000 |
y |
-2.065 |
-13.265 |
0.000 |
z |
0.000 |
0.000 |
-13.764 |
|
Traceless |
| x | y | z |
x |
1.701 |
-2.065 |
0.000 |
y |
-2.065 |
-0.476 |
0.000 |
z |
0.000 |
0.000 |
-1.224 |
|
Polar |
3z2-r2 | -2.449 |
x2-y2 | 1.451 |
xy | -2.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.789 |
-0.124 |
0.000 |
y |
-0.124 |
3.016 |
0.000 |
z |
0.000 |
0.000 |
2.552 |
<r2> (average value of r
2) Å
2
<r2> |
23.658 |
(<r2>)1/2 |
4.864 |