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 |
A1 |
3150 |
2988 |
11.30 |
188.48 |
0.10 |
0.18 |
2 |
A1 |
1588 |
1507 |
3.33 |
3.99 |
0.75 |
0.86 |
3 |
A1 |
1322 |
1255 |
9.87 |
22.40 |
0.16 |
0.27 |
4 |
A1 |
1177 |
1117 |
0.06 |
3.13 |
0.41 |
0.58 |
5 |
A1 |
908 |
862 |
57.95 |
11.47 |
0.75 |
0.86 |
6 |
A2 |
3225 |
3060 |
0.00 |
105.15 |
0.75 |
0.86 |
7 |
A2 |
1204 |
1142 |
0.00 |
5.11 |
0.75 |
0.86 |
8 |
A2 |
1058 |
1003 |
0.00 |
0.14 |
0.75 |
0.86 |
9 |
B1 |
3240 |
3074 |
56.81 |
14.58 |
0.75 |
0.86 |
10 |
B1 |
1184 |
1123 |
2.70 |
15.39 |
0.75 |
0.86 |
11 |
B1 |
832 |
789 |
0.07 |
9.17 |
0.75 |
0.86 |
12 |
B2 |
3142 |
2981 |
37.02 |
9.30 |
0.75 |
0.86 |
13 |
B2 |
1550 |
1470 |
1.04 |
6.72 |
0.75 |
0.86 |
14 |
B2 |
1161 |
1101 |
2.22 |
3.84 |
0.75 |
0.86 |
15 |
B2 |
861 |
816 |
11.78 |
4.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12800.8 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 12144.2 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.439 |
|
|
|
2 |
C |
-0.105 |
|
|
|
3 |
C |
-0.105 |
|
|
|
4 |
H |
0.162 |
|
|
|
5 |
H |
0.162 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.027 |
2.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.312 |
0.000 |
0.000 |
y |
0.000 |
-16.371 |
0.000 |
z |
0.000 |
0.000 |
-20.424 |
|
Traceless |
| x | y | z |
x |
1.086 |
0.000 |
0.000 |
y |
0.000 |
2.497 |
0.000 |
z |
0.000 |
0.000 |
-3.583 |
|
Polar |
3z2-r2 | -7.166 |
x2-y2 | -0.941 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.238 |
0.000 |
0.000 |
y |
0.000 |
4.144 |
0.000 |
z |
0.000 |
0.000 |
2.674 |
<r2> (average value of r
2) Å
2
<r2> |
36.515 |
(<r2>)1/2 |
6.043 |