Vibrational Frequencies calculated at PBEPBE/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 |
3688 |
3638 |
10.41 |
|
|
|
2 |
A |
3598 |
3548 |
44.88 |
|
|
|
3 |
A |
3081 |
3038 |
16.47 |
|
|
|
4 |
A |
3072 |
3029 |
26.31 |
|
|
|
5 |
A |
3036 |
2994 |
25.13 |
|
|
|
6 |
A |
2990 |
2949 |
17.37 |
|
|
|
7 |
A |
2946 |
2906 |
50.89 |
|
|
|
8 |
A |
2829 |
2790 |
88.31 |
|
|
|
9 |
A |
1467 |
1447 |
1.49 |
|
|
|
10 |
A |
1453 |
1433 |
3.69 |
|
|
|
11 |
A |
1449 |
1429 |
6.44 |
|
|
|
12 |
A |
1412 |
1392 |
41.02 |
|
|
|
13 |
A |
1373 |
1354 |
45.53 |
|
|
|
14 |
A |
1357 |
1338 |
7.40 |
|
|
|
15 |
A |
1341 |
1323 |
5.65 |
|
|
|
16 |
A |
1318 |
1300 |
49.89 |
|
|
|
17 |
A |
1267 |
1249 |
30.18 |
|
|
|
18 |
A |
1191 |
1175 |
14.43 |
|
|
|
19 |
A |
1147 |
1131 |
25.02 |
|
|
|
20 |
A |
1064 |
1050 |
22.22 |
|
|
|
21 |
A |
1061 |
1047 |
10.55 |
|
|
|
22 |
A |
1020 |
1006 |
110.08 |
|
|
|
23 |
A |
916 |
904 |
5.16 |
|
|
|
24 |
A |
899 |
886 |
15.33 |
|
|
|
25 |
A |
832 |
820 |
11.89 |
|
|
|
26 |
A |
582 |
574 |
140.79 |
|
|
|
27 |
A |
517 |
510 |
5.98 |
|
|
|
28 |
A |
471 |
465 |
8.91 |
|
|
|
29 |
A |
366 |
361 |
74.16 |
|
|
|
30 |
A |
350 |
345 |
7.57 |
|
|
|
31 |
A |
247 |
244 |
2.58 |
|
|
|
32 |
A |
222 |
219 |
0.23 |
|
|
|
33 |
A |
157 |
155 |
4.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24358.1 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 24024.4 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.512 |
|
|
|
2 |
H |
0.302 |
|
|
|
3 |
O |
-0.508 |
|
|
|
4 |
H |
0.307 |
|
|
|
5 |
C |
-0.022 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.101 |
|
|
|
8 |
C |
0.108 |
|
|
|
9 |
H |
0.074 |
|
|
|
10 |
C |
-0.364 |
|
|
|
11 |
H |
0.129 |
|
|
|
12 |
H |
0.114 |
|
|
|
13 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.536 |
-1.576 |
1.436 |
2.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.211 |
2.083 |
2.846 |
y |
2.083 |
-32.461 |
0.195 |
z |
2.846 |
0.195 |
-29.638 |
|
Traceless |
| x | y | z |
x |
-1.161 |
2.083 |
2.846 |
y |
2.083 |
-1.537 |
0.195 |
z |
2.846 |
0.195 |
2.698 |
|
Polar |
3z2-r2 | 5.396 |
x2-y2 | 0.250 |
xy | 2.083 |
xz | 2.846 |
yz | 0.195 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.896 |
0.220 |
0.172 |
y |
0.220 |
6.147 |
-0.110 |
z |
0.172 |
-0.110 |
5.797 |
<r2> (average value of r
2) Å
2
<r2> |
132.758 |
(<r2>)1/2 |
11.522 |