Vibrational Frequencies calculated at wB97X-D/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' |
3802 |
3606 |
77.05 |
|
|
|
2 |
A' |
3295 |
3125 |
3.55 |
|
|
|
3 |
A' |
3251 |
3084 |
1.98 |
|
|
|
4 |
A' |
3200 |
3035 |
4.81 |
|
|
|
5 |
A' |
1884 |
1787 |
337.75 |
|
|
|
6 |
A' |
1740 |
1650 |
12.04 |
|
|
|
7 |
A' |
1479 |
1403 |
44.22 |
|
|
|
8 |
A' |
1411 |
1338 |
58.16 |
|
|
|
9 |
A' |
1337 |
1268 |
1.15 |
|
|
|
10 |
A' |
1249 |
1185 |
183.84 |
|
|
|
11 |
A' |
1062 |
1008 |
62.15 |
|
|
|
12 |
A' |
856 |
812 |
10.03 |
|
|
|
13 |
A' |
593 |
563 |
44.69 |
|
|
|
14 |
A' |
540 |
512 |
8.20 |
|
|
|
15 |
A' |
288 |
274 |
1.06 |
|
|
|
16 |
A" |
1034 |
981 |
5.57 |
|
|
|
17 |
A" |
1012 |
960 |
52.29 |
|
|
|
18 |
A" |
839 |
796 |
47.69 |
|
|
|
19 |
A" |
625 |
592 |
103.08 |
|
|
|
20 |
A" |
480 |
455 |
11.05 |
|
|
|
21 |
A" |
87 |
83 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15032.4 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14258.2 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 wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.598 |
|
|
|
2 |
H |
0.431 |
|
|
|
3 |
O |
-0.481 |
|
|
|
4 |
C |
0.584 |
|
|
|
5 |
C |
-0.171 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
C |
-0.358 |
|
|
|
8 |
H |
0.207 |
|
|
|
9 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.928 |
-1.837 |
0.000 |
2.059 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.428 |
5.192 |
0.000 |
y |
5.192 |
-28.197 |
0.000 |
z |
0.000 |
0.000 |
-29.499 |
|
Traceless |
| x | y | z |
x |
3.420 |
5.192 |
0.000 |
y |
5.192 |
-0.734 |
0.000 |
z |
0.000 |
0.000 |
-2.687 |
|
Polar |
3z2-r2 | -5.373 |
x2-y2 | 2.769 |
xy | 5.192 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.382 |
-0.290 |
0.000 |
y |
-0.290 |
7.981 |
0.000 |
z |
0.000 |
0.000 |
2.320 |
<r2> (average value of r
2) Å
2
<r2> |
109.328 |
(<r2>)1/2 |
10.456 |