Vibrational Frequencies calculated at BLYP/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 |
3597 |
3588 |
2.47 |
|
|
|
2 |
A |
2945 |
2938 |
76.30 |
|
|
|
3 |
A |
1494 |
1490 |
0.61 |
|
|
|
4 |
A |
1375 |
1372 |
4.98 |
|
|
|
5 |
A |
1181 |
1178 |
5.02 |
|
|
|
6 |
A |
981 |
978 |
97.32 |
|
|
|
7 |
A |
565 |
563 |
100.34 |
|
|
|
8 |
A |
404 |
403 |
28.50 |
|
|
|
9 |
B |
3598 |
3589 |
4.48 |
|
|
|
10 |
B |
2991 |
2983 |
69.20 |
|
|
|
11 |
B |
1426 |
1423 |
69.87 |
|
|
|
12 |
B |
1346 |
1343 |
18.91 |
|
|
|
13 |
B |
1006 |
1004 |
136.02 |
|
|
|
14 |
B |
972 |
970 |
118.74 |
|
|
|
15 |
B |
433 |
432 |
206.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12156.6 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12126.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
O |
-0.512 |
|
|
|
3 |
O |
-0.512 |
|
|
|
4 |
H |
0.185 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.355 |
|
|
|
7 |
H |
0.355 |
|
|
|
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 |
-0.313 |
0.313 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.856 |
-3.506 |
0.000 |
y |
-3.506 |
-22.740 |
0.000 |
z |
0.000 |
0.000 |
-16.466 |
|
Traceless |
| x | y | z |
x |
3.747 |
-3.506 |
0.000 |
y |
-3.506 |
-6.579 |
0.000 |
z |
0.000 |
0.000 |
2.832 |
|
Polar |
3z2-r2 | 5.664 |
x2-y2 | 6.884 |
xy | -3.506 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.036 |
-0.239 |
0.000 |
y |
-0.239 |
3.253 |
0.000 |
z |
0.000 |
0.000 |
3.135 |
<r2> (average value of r
2) Å
2
<r2> |
46.453 |
(<r2>)1/2 |
6.816 |