Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G*
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' |
3786 |
3592 |
15.42 |
75.88 |
0.30 |
0.46 |
2 |
A' |
3180 |
3016 |
32.55 |
67.67 |
0.55 |
0.71 |
3 |
A' |
3042 |
2886 |
58.68 |
116.07 |
0.06 |
0.11 |
4 |
A' |
1563 |
1483 |
3.63 |
19.95 |
0.74 |
0.85 |
5 |
A' |
1529 |
1450 |
7.72 |
8.59 |
0.66 |
0.80 |
6 |
A' |
1413 |
1341 |
28.22 |
4.60 |
0.75 |
0.85 |
7 |
A' |
1105 |
1048 |
0.37 |
7.26 |
0.45 |
0.62 |
8 |
A' |
1076 |
1021 |
120.38 |
1.43 |
0.42 |
0.59 |
9 |
A" |
3093 |
2935 |
78.59 |
65.31 |
0.75 |
0.86 |
10 |
A" |
1548 |
1469 |
1.61 |
21.02 |
0.75 |
0.86 |
11 |
A" |
1196 |
1135 |
0.74 |
8.34 |
0.75 |
0.86 |
12 |
A" |
347 |
329 |
131.18 |
4.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11438.9 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 10852.1 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.206 |
|
|
|
2 |
O |
-0.631 |
|
|
|
3 |
H |
0.167 |
|
|
|
4 |
H |
0.134 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.402 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.468 |
0.955 |
0.000 |
1.751 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.583 |
-2.148 |
-0.003 |
y |
-2.148 |
-13.087 |
-0.009 |
z |
-0.003 |
-0.009 |
-13.652 |
|
Traceless |
| x | y | z |
x |
1.786 |
-2.148 |
-0.003 |
y |
-2.148 |
-0.470 |
-0.009 |
z |
-0.003 |
-0.009 |
-1.317 |
|
Polar |
3z2-r2 | -2.634 |
x2-y2 | 1.504 |
xy | -2.148 |
xz | -0.003 |
yz | -0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.368 |
-0.155 |
0.001 |
y |
-0.155 |
2.467 |
0.001 |
z |
0.001 |
0.001 |
2.050 |
<r2> (average value of r
2) Å
2
<r2> |
23.555 |
(<r2>)1/2 |
4.853 |