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 |
A1 |
3214 |
3181 |
0.01 |
210.89 |
0.15 |
0.25 |
2 |
A1 |
3184 |
3151 |
2.79 |
36.40 |
0.28 |
0.44 |
3 |
A1 |
1475 |
1460 |
16.33 |
33.09 |
0.20 |
0.33 |
4 |
A1 |
1384 |
1370 |
2.71 |
10.87 |
0.45 |
0.62 |
5 |
A1 |
1138 |
1126 |
0.16 |
26.07 |
0.21 |
0.35 |
6 |
A1 |
1073 |
1061 |
8.06 |
7.79 |
0.24 |
0.39 |
7 |
A1 |
991 |
981 |
43.52 |
1.57 |
0.20 |
0.33 |
8 |
A1 |
861 |
852 |
13.35 |
0.46 |
0.74 |
0.85 |
9 |
A2 |
820 |
811 |
0.00 |
0.87 |
0.75 |
0.86 |
10 |
A2 |
678 |
671 |
0.00 |
0.35 |
0.75 |
0.86 |
11 |
A2 |
596 |
590 |
0.00 |
0.01 |
0.75 |
0.86 |
12 |
B1 |
780 |
772 |
1.48 |
0.00 |
0.75 |
0.86 |
13 |
B1 |
717 |
709 |
110.78 |
0.82 |
0.75 |
0.86 |
14 |
B1 |
610 |
604 |
20.12 |
1.81 |
0.75 |
0.86 |
15 |
B2 |
3208 |
3174 |
3.72 |
17.33 |
0.75 |
0.86 |
16 |
B2 |
3173 |
3140 |
3.12 |
107.71 |
0.75 |
0.86 |
17 |
B2 |
1552 |
1536 |
0.47 |
0.29 |
0.75 |
0.86 |
18 |
B2 |
1243 |
1230 |
0.06 |
0.81 |
0.75 |
0.86 |
19 |
B2 |
1170 |
1158 |
18.20 |
0.69 |
0.75 |
0.86 |
20 |
B2 |
1029 |
1018 |
3.51 |
4.34 |
0.75 |
0.86 |
21 |
B2 |
866 |
857 |
0.19 |
3.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14881.1 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 14726.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.192 |
|
|
|
2 |
C |
-0.049 |
|
|
|
3 |
C |
-0.049 |
|
|
|
4 |
C |
-0.260 |
|
|
|
5 |
C |
-0.260 |
|
|
|
6 |
H |
0.210 |
|
|
|
7 |
H |
0.210 |
|
|
|
8 |
H |
0.195 |
|
|
|
9 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.543 |
0.543 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.000 |
0.000 |
0.000 |
y |
0.000 |
-23.995 |
0.000 |
z |
0.000 |
0.000 |
-27.753 |
|
Traceless |
| x | y | z |
x |
-6.125 |
0.000 |
0.000 |
y |
0.000 |
5.882 |
0.000 |
z |
0.000 |
0.000 |
0.244 |
|
Polar |
3z2-r2 | 0.488 |
x2-y2 | -8.005 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.290 |
0.000 |
0.000 |
y |
0.000 |
7.757 |
0.000 |
z |
0.000 |
0.000 |
7.118 |
<r2> (average value of r
2) Å
2
<r2> |
82.010 |
(<r2>)1/2 |
9.056 |