Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3690 |
3627 |
61.43 |
|
|
|
2 |
A' |
3209 |
3153 |
5.40 |
|
|
|
3 |
A' |
3158 |
3103 |
2.68 |
|
|
|
4 |
A' |
3113 |
3059 |
7.03 |
|
|
|
5 |
A' |
1738 |
1708 |
340.65 |
|
|
|
6 |
A' |
1642 |
1614 |
19.85 |
|
|
|
7 |
A' |
1419 |
1395 |
21.68 |
|
|
|
8 |
A' |
1324 |
1301 |
59.40 |
|
|
|
9 |
A' |
1287 |
1264 |
2.18 |
|
|
|
10 |
A' |
1171 |
1151 |
157.35 |
|
|
|
11 |
A' |
1007 |
990 |
103.32 |
|
|
|
12 |
A' |
813 |
799 |
5.70 |
|
|
|
13 |
A' |
567 |
557 |
38.24 |
|
|
|
14 |
A' |
518 |
510 |
6.58 |
|
|
|
15 |
A' |
272 |
268 |
0.87 |
|
|
|
16 |
A" |
998 |
981 |
25.41 |
|
|
|
17 |
A" |
964 |
947 |
34.93 |
|
|
|
18 |
A" |
804 |
790 |
33.71 |
|
|
|
19 |
A" |
584 |
574 |
89.31 |
|
|
|
20 |
A" |
465 |
457 |
14.55 |
|
|
|
21 |
A" |
97 |
96 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14419.5 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 14171.5 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.448 |
|
|
|
2 |
H |
0.365 |
|
|
|
3 |
O |
-0.436 |
|
|
|
4 |
C |
0.209 |
|
|
|
5 |
C |
0.153 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
C |
-0.341 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.831 |
-2.039 |
0.000 |
2.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.499 |
5.283 |
0.000 |
y |
5.283 |
-29.388 |
0.000 |
z |
0.000 |
0.000 |
-30.604 |
|
Traceless |
| x | y | z |
x |
3.497 |
5.283 |
0.000 |
y |
5.283 |
-0.836 |
0.000 |
z |
0.000 |
0.000 |
-2.660 |
|
Polar |
3z2-r2 | -5.321 |
x2-y2 | 2.889 |
xy | 5.283 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.552 |
-0.286 |
0.000 |
y |
-0.286 |
9.637 |
0.000 |
z |
0.000 |
0.000 |
4.081 |
<r2> (average value of r
2) Å
2
<r2> |
111.737 |
(<r2>)1/2 |
10.571 |