Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3524 |
3488 |
60.34 |
|
|
|
2 |
A' |
2885 |
2855 |
64.39 |
|
|
|
3 |
A' |
2848 |
2818 |
65.36 |
|
|
|
4 |
A' |
1749 |
1731 |
119.50 |
|
|
|
5 |
A' |
1434 |
1419 |
52.97 |
|
|
|
6 |
A' |
1400 |
1385 |
42.23 |
|
|
|
7 |
A' |
1343 |
1329 |
25.30 |
|
|
|
8 |
A' |
1266 |
1253 |
31.31 |
|
|
|
9 |
A' |
1115 |
1103 |
75.42 |
|
|
|
10 |
A' |
854 |
845 |
43.99 |
|
|
|
11 |
A' |
752 |
745 |
5.07 |
|
|
|
12 |
A' |
295 |
291 |
24.17 |
|
|
|
13 |
A" |
2893 |
2863 |
24.34 |
|
|
|
14 |
A" |
1194 |
1182 |
2.99 |
|
|
|
15 |
A" |
1060 |
1050 |
0.16 |
|
|
|
16 |
A" |
682 |
675 |
0.08 |
|
|
|
17 |
A" |
468 |
463 |
62.40 |
|
|
|
18 |
A" |
234 |
232 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12996.8 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 12862.9 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.152 |
|
|
|
2 |
C |
0.108 |
|
|
|
3 |
O |
-0.385 |
|
|
|
4 |
O |
-0.226 |
|
|
|
5 |
H |
0.289 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.132 |
|
|
|
8 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.756 |
1.199 |
0.000 |
2.126 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.775 |
3.372 |
0.000 |
y |
3.372 |
-25.336 |
0.000 |
z |
0.000 |
0.000 |
-22.782 |
|
Traceless |
| x | y | z |
x |
0.284 |
3.372 |
0.000 |
y |
3.372 |
-2.058 |
0.000 |
z |
0.000 |
0.000 |
1.774 |
|
Polar |
3z2-r2 | 3.547 |
x2-y2 | 1.561 |
xy | 3.372 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.988 |
0.077 |
0.000 |
y |
0.077 |
5.289 |
0.000 |
z |
0.000 |
0.000 |
3.228 |
<r2> (average value of r
2) Å
2
<r2> |
72.511 |
(<r2>)1/2 |
8.515 |