Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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' |
3060 |
3023 |
11.37 |
|
|
|
2 |
A' |
2988 |
2952 |
15.55 |
|
|
|
3 |
A' |
2986 |
2949 |
6.10 |
|
|
|
4 |
A' |
1452 |
1434 |
7.06 |
|
|
|
5 |
A' |
1435 |
1418 |
1.42 |
|
|
|
6 |
A' |
1362 |
1345 |
16.17 |
|
|
|
7 |
A' |
1319 |
1303 |
12.60 |
|
|
|
8 |
A' |
1146 |
1132 |
8.50 |
|
|
|
9 |
A' |
1095 |
1082 |
1.04 |
|
|
|
10 |
A' |
982 |
971 |
11.73 |
|
|
|
11 |
A' |
792 |
782 |
0.68 |
|
|
|
12 |
A' |
486 |
480 |
9.42 |
|
|
|
13 |
A' |
294 |
290 |
1.41 |
|
|
|
14 |
A" |
3068 |
3030 |
21.82 |
|
|
|
15 |
A" |
3036 |
2999 |
3.83 |
|
|
|
16 |
A" |
1433 |
1416 |
7.32 |
|
|
|
17 |
A" |
1226 |
1212 |
0.13 |
|
|
|
18 |
A" |
1095 |
1082 |
4.09 |
|
|
|
19 |
A" |
772 |
762 |
1.90 |
|
|
|
20 |
A" |
207 |
205 |
0.23 |
|
|
|
21 |
A" |
72 |
71 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15152.6 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 14969.2 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.243 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
O |
0.002 |
|
|
|
4 |
O |
-0.207 |
|
|
|
5 |
H |
0.087 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.105 |
|
|
|
9 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.788 |
2.475 |
0.000 |
3.054 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.250 |
-1.283 |
0.000 |
y |
-1.283 |
-25.545 |
0.000 |
z |
0.000 |
0.000 |
-23.458 |
|
Traceless |
| x | y | z |
x |
-1.749 |
-1.283 |
0.000 |
y |
-1.283 |
-0.691 |
0.000 |
z |
0.000 |
0.000 |
2.439 |
|
Polar |
3z2-r2 | 4.879 |
x2-y2 | -0.705 |
xy | -1.283 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.474 |
1.146 |
0.000 |
y |
1.146 |
5.604 |
0.000 |
z |
0.000 |
0.000 |
4.437 |
<r2> (average value of r
2) Å
2
<r2> |
90.545 |
(<r2>)1/2 |
9.516 |