Vibrational Frequencies calculated at PBEPBE_cp_opt/3-21G
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 |
3495 |
3463 |
1.87 |
|
|
|
2 |
A |
3346 |
3316 |
13.74 |
|
|
|
3 |
A |
3063 |
3035 |
378.18 |
|
|
|
4 |
A |
3005 |
2977 |
201.04 |
|
|
|
5 |
A |
2864 |
2838 |
143.89 |
|
|
|
6 |
A |
2849 |
2824 |
116.78 |
|
|
|
7 |
A |
1659 |
1643 |
22.63 |
|
|
|
8 |
A |
1548 |
1534 |
1.87 |
|
|
|
9 |
A |
1515 |
1501 |
0.64 |
|
|
|
10 |
A |
1494 |
1480 |
0.96 |
|
|
|
11 |
A |
1462 |
1448 |
79.57 |
|
|
|
12 |
A |
1131 |
1120 |
0.00 |
|
|
|
13 |
A |
1104 |
1094 |
31.87 |
|
|
|
14 |
A |
1006 |
997 |
66.62 |
|
|
|
15 |
A |
903 |
895 |
196.71 |
|
|
|
16 |
A |
270 |
267 |
166.26 |
|
|
|
17 |
A |
257 |
255 |
3.81 |
|
|
|
18 |
A |
247 |
244 |
90.51 |
|
|
|
19 |
A |
134 |
133 |
3.97 |
|
|
|
20 |
A |
109 |
108 |
44.80 |
|
|
|
21 |
A |
62 |
61 |
53.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15760.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15617.3 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 PBEPBE_cp_opt/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.624 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
H |
0.311 |
|
|
|
7 |
H |
0.000 |
|
|
|
8 |
H |
0.000 |
|
|
|
9 |
H |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.165 |
-0.875 |
-0.000 |
4.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-7.902 |
-3.243 |
-0.004 |
y |
-3.243 |
-22.253 |
-0.004 |
z |
-0.004 |
-0.004 |
-17.872 |
|
Traceless |
| x | y | z |
x |
12.161 |
-3.243 |
-0.004 |
y |
-3.243 |
-9.366 |
-0.004 |
z |
-0.004 |
-0.004 |
-2.794 |
|
Polar |
3z2-r2 | -5.589 |
x2-y2 | 14.351 |
xy | -3.243 |
xz | -0.004 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.681 |
0.269 |
-0.440 |
y |
0.269 |
0.671 |
0.059 |
z |
-0.440 |
0.059 |
0.635 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |