Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3613 |
3575 |
32.10 |
|
|
|
2 |
A' |
3176 |
3143 |
6.53 |
|
|
|
3 |
A' |
3125 |
3093 |
3.14 |
|
|
|
4 |
A' |
3083 |
3050 |
7.41 |
|
|
|
5 |
A' |
1753 |
1734 |
280.57 |
|
|
|
6 |
A' |
1643 |
1625 |
14.36 |
|
|
|
7 |
A' |
1409 |
1394 |
25.65 |
|
|
|
8 |
A' |
1332 |
1318 |
27.80 |
|
|
|
9 |
A' |
1275 |
1262 |
1.74 |
|
|
|
10 |
A' |
1182 |
1170 |
179.07 |
|
|
|
11 |
A' |
1004 |
993 |
88.88 |
|
|
|
12 |
A' |
816 |
807 |
6.18 |
|
|
|
13 |
A' |
569 |
563 |
41.42 |
|
|
|
14 |
A' |
517 |
512 |
6.56 |
|
|
|
15 |
A' |
273 |
271 |
0.74 |
|
|
|
16 |
A" |
998 |
987 |
24.26 |
|
|
|
17 |
A" |
943 |
933 |
35.19 |
|
|
|
18 |
A" |
809 |
801 |
41.06 |
|
|
|
19 |
A" |
622 |
615 |
94.51 |
|
|
|
20 |
A" |
467 |
462 |
11.25 |
|
|
|
21 |
A" |
104 |
103 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14355.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 14206.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.484 |
|
|
|
2 |
H |
0.383 |
|
|
|
3 |
O |
-0.309 |
|
|
|
4 |
C |
0.379 |
|
|
|
5 |
C |
-0.281 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
C |
-0.361 |
|
|
|
8 |
H |
0.233 |
|
|
|
9 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.848 |
-1.654 |
0.000 |
1.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.944 |
5.132 |
0.000 |
y |
5.132 |
-28.744 |
0.000 |
z |
0.000 |
0.000 |
-30.245 |
|
Traceless |
| x | y | z |
x |
3.550 |
5.132 |
0.000 |
y |
5.132 |
-0.649 |
0.000 |
z |
0.000 |
0.000 |
-2.901 |
|
Polar |
3z2-r2 | -5.802 |
x2-y2 | 2.800 |
xy | 5.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.014 |
-0.065 |
0.000 |
y |
-0.065 |
8.710 |
0.000 |
z |
0.000 |
0.000 |
2.842 |
<r2> (average value of r
2) Å
2
<r2> |
110.860 |
(<r2>)1/2 |
10.529 |