Vibrational Frequencies calculated at B3LYP/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' |
3755 |
3607 |
43.97 |
|
|
|
2 |
A' |
3186 |
3061 |
5.61 |
|
|
|
3 |
A' |
3068 |
2948 |
1.85 |
|
|
|
4 |
A' |
1855 |
1782 |
285.71 |
|
|
|
5 |
A' |
1484 |
1426 |
12.82 |
|
|
|
6 |
A' |
1422 |
1366 |
65.53 |
|
|
|
7 |
A' |
1356 |
1303 |
25.30 |
|
|
|
8 |
A' |
1218 |
1170 |
210.30 |
|
|
|
9 |
A' |
1002 |
963 |
56.49 |
|
|
|
10 |
A' |
866 |
832 |
2.75 |
|
|
|
11 |
A' |
582 |
559 |
42.55 |
|
|
|
12 |
A' |
419 |
403 |
4.36 |
|
|
|
13 |
A" |
3134 |
3011 |
5.24 |
|
|
|
14 |
A" |
1490 |
1432 |
8.28 |
|
|
|
15 |
A" |
1070 |
1028 |
9.16 |
|
|
|
16 |
A" |
684 |
657 |
107.75 |
|
|
|
17 |
A" |
544 |
522 |
19.30 |
|
|
|
18 |
A" |
78 |
75 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13606.3 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 13072.9 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.376 |
|
|
|
2 |
C |
0.546 |
|
|
|
3 |
O |
-0.454 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
O |
-0.474 |
|
|
|
8 |
H |
0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.406 |
-1.555 |
0.000 |
1.608 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.811 |
-3.703 |
0.000 |
y |
-3.703 |
-26.587 |
0.000 |
z |
0.000 |
0.000 |
-22.667 |
|
Traceless |
| x | y | z |
x |
4.817 |
-3.703 |
0.000 |
y |
-3.703 |
-5.348 |
0.000 |
z |
0.000 |
0.000 |
0.532 |
|
Polar |
3z2-r2 | 1.063 |
x2-y2 | 6.776 |
xy | -3.703 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.475 |
-0.126 |
0.000 |
y |
-0.126 |
4.602 |
0.000 |
z |
0.000 |
0.000 |
2.808 |
<r2> (average value of r
2) Å
2
<r2> |
70.956 |
(<r2>)1/2 |
8.424 |