Vibrational Frequencies calculated at B3LYP/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' |
847 |
819 |
5.31 |
|
|
|
2 |
A' |
468 |
452 |
4.96 |
|
|
|
3 |
A" |
3118 |
3013 |
4.26 |
|
|
|
4 |
A" |
1469 |
1420 |
14.52 |
|
|
|
5 |
A" |
962 |
929 |
0.00 |
|
|
|
6 |
A" |
108 |
104 |
1.26 |
|
|
|
7 |
A' |
3112 |
3007 |
13.07 |
|
|
|
8 |
A' |
3021 |
2920 |
12.95 |
|
|
|
9 |
A' |
1934 |
1869 |
149.22 |
|
|
|
10 |
A' |
1476 |
1427 |
23.47 |
|
|
|
11 |
A' |
1370 |
1323 |
16.92 |
|
|
|
12 |
A' |
1053 |
1018 |
14.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9468.6 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9149.5 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.677 |
|
|
|
2 |
C |
0.177 |
|
|
|
3 |
O |
-0.207 |
|
|
|
4 |
H |
0.225 |
|
|
|
5 |
H |
0.241 |
|
|
|
6 |
H |
0.241 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.015 |
-1.312 |
0.000 |
2.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.038 |
-0.161 |
0.000 |
y |
-0.161 |
-18.828 |
0.000 |
z |
0.000 |
0.000 |
-17.015 |
|
Traceless |
| x | y | z |
x |
-1.116 |
-0.161 |
0.000 |
y |
-0.161 |
-0.801 |
0.000 |
z |
0.000 |
0.000 |
1.918 |
|
Polar |
3z2-r2 | 3.835 |
x2-y2 | -0.210 |
xy | -0.161 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.408 |
0.461 |
0.000 |
y |
0.461 |
3.601 |
0.000 |
z |
0.000 |
0.000 |
2.823 |
<r2> (average value of r
2) Å
2
<r2> |
44.368 |
(<r2>)1/2 |
6.661 |