Vibrational Frequencies calculated at BLYP/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 |
3560 |
3531 |
3.76 |
|
|
|
2 |
A |
2950 |
2927 |
72.87 |
|
|
|
3 |
A |
1509 |
1497 |
1.69 |
|
|
|
4 |
A |
1378 |
1367 |
3.15 |
|
|
|
5 |
A |
1181 |
1171 |
2.50 |
|
|
|
6 |
A |
987 |
979 |
92.79 |
|
|
|
7 |
A |
556 |
551 |
85.46 |
|
|
|
8 |
A |
392 |
389 |
28.42 |
|
|
|
9 |
B |
3560 |
3531 |
6.38 |
|
|
|
10 |
B |
2995 |
2970 |
69.70 |
|
|
|
11 |
B |
1428 |
1416 |
78.77 |
|
|
|
12 |
B |
1350 |
1339 |
18.10 |
|
|
|
13 |
B |
1013 |
1005 |
230.39 |
|
|
|
14 |
B |
988 |
980 |
9.48 |
|
|
|
15 |
B |
422 |
419 |
184.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12133.6 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12035.3 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.122 |
|
|
|
2 |
O |
-0.555 |
|
|
|
3 |
O |
-0.555 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.126 |
|
|
|
6 |
H |
0.368 |
|
|
|
7 |
H |
0.368 |
|
|
|
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 |
-0.360 |
0.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.718 |
-3.235 |
0.000 |
y |
-3.235 |
-22.092 |
0.000 |
z |
0.000 |
0.000 |
-16.227 |
|
Traceless |
| x | y | z |
x |
3.442 |
-3.235 |
0.000 |
y |
-3.235 |
-6.119 |
0.000 |
z |
0.000 |
0.000 |
2.677 |
|
Polar |
3z2-r2 | 5.355 |
x2-y2 | 6.374 |
xy | -3.235 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.937 |
-0.186 |
0.000 |
y |
-0.186 |
3.016 |
0.000 |
z |
0.000 |
0.000 |
2.971 |
<r2> (average value of r
2) Å
2
<r2> |
46.247 |
(<r2>)1/2 |
6.801 |