Vibrational Frequencies calculated at PBE1PBE/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 |
3108 |
2982 |
12.37 |
219.34 |
0.09 |
0.17 |
2 |
A1 |
1548 |
1485 |
3.98 |
1.49 |
0.57 |
0.72 |
3 |
A1 |
1331 |
1277 |
16.17 |
25.84 |
0.16 |
0.28 |
4 |
A1 |
1155 |
1108 |
0.03 |
0.66 |
0.66 |
0.79 |
5 |
A1 |
928 |
890 |
69.92 |
10.86 |
0.73 |
0.84 |
6 |
A2 |
3185 |
3055 |
0.00 |
115.32 |
0.75 |
0.86 |
7 |
A2 |
1171 |
1123 |
0.00 |
2.69 |
0.75 |
0.86 |
8 |
A2 |
1048 |
1006 |
0.00 |
0.10 |
0.75 |
0.86 |
9 |
B1 |
3200 |
3070 |
55.43 |
17.65 |
0.75 |
0.86 |
10 |
B1 |
1179 |
1131 |
4.13 |
10.64 |
0.75 |
0.86 |
11 |
B1 |
820 |
786 |
0.02 |
6.08 |
0.75 |
0.86 |
12 |
B2 |
3099 |
2973 |
39.40 |
10.04 |
0.75 |
0.86 |
13 |
B2 |
1501 |
1440 |
0.02 |
6.14 |
0.75 |
0.86 |
14 |
B2 |
1142 |
1095 |
2.63 |
1.96 |
0.75 |
0.86 |
15 |
B2 |
898 |
861 |
12.36 |
3.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12654.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12141.1 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.299 |
|
|
|
2 |
C |
-0.110 |
|
|
|
3 |
C |
-0.110 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
H |
0.130 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.130 |
|
|
|
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 |
-1.919 |
1.919 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.169 |
0.000 |
0.000 |
y |
0.000 |
-16.377 |
0.000 |
z |
0.000 |
0.000 |
-20.535 |
|
Traceless |
| x | y | z |
x |
1.288 |
0.000 |
0.000 |
y |
0.000 |
2.475 |
0.000 |
z |
0.000 |
0.000 |
-3.762 |
|
Polar |
3z2-r2 | -7.525 |
x2-y2 | -0.792 |
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 |
3.384 |
0.000 |
0.000 |
y |
0.000 |
4.367 |
0.000 |
z |
0.000 |
0.000 |
2.943 |
<r2> (average value of r
2) Å
2
<r2> |
36.213 |
(<r2>)1/2 |
6.018 |