Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3868 |
3672 |
80.21 |
|
|
|
2 |
A |
3661 |
3475 |
224.17 |
|
|
|
3 |
A |
3271 |
3105 |
612.53 |
|
|
|
4 |
A |
3116 |
2958 |
117.13 |
|
|
|
5 |
A |
1845 |
1752 |
334.79 |
|
|
|
6 |
A |
1728 |
1640 |
105.40 |
|
|
|
7 |
A |
1501 |
1424 |
3.12 |
|
|
|
8 |
A |
1421 |
1349 |
18.90 |
|
|
|
9 |
A |
1276 |
1211 |
197.93 |
|
|
|
10 |
A |
1087 |
1032 |
21.31 |
|
|
|
11 |
A |
997 |
947 |
137.13 |
|
|
|
12 |
A |
738 |
700 |
200.58 |
|
|
|
13 |
A |
678 |
644 |
149.73 |
|
|
|
14 |
A |
399 |
379 |
96.48 |
|
|
|
15 |
A |
317 |
301 |
72.53 |
|
|
|
16 |
A |
265 |
252 |
47.74 |
|
|
|
17 |
A |
221 |
210 |
9.33 |
|
|
|
18 |
A |
205 |
194 |
18.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13295.8 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 12621.7 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.456 |
|
|
|
2 |
O |
-0.561 |
|
|
|
3 |
O |
-0.817 |
|
|
|
4 |
C |
0.370 |
|
|
|
5 |
O |
-0.462 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.416 |
|
|
|
8 |
H |
0.437 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.412 |
0.145 |
1.478 |
1.542 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.371 |
-1.440 |
3.825 |
y |
-1.440 |
-27.017 |
0.032 |
z |
3.825 |
0.032 |
-22.165 |
|
Traceless |
| x | y | z |
x |
5.220 |
-1.440 |
3.825 |
y |
-1.440 |
-6.249 |
0.032 |
z |
3.825 |
0.032 |
1.029 |
|
Polar |
3z2-r2 | 2.058 |
x2-y2 | 7.646 |
xy | -1.440 |
xz | 3.825 |
yz | 0.032 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.267 |
-0.160 |
0.186 |
y |
-0.160 |
3.708 |
0.002 |
z |
0.186 |
0.002 |
2.047 |
<r2> (average value of r
2) Å
2
<r2> |
91.730 |
(<r2>)1/2 |
9.578 |