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 |
3038 |
2912 |
106.99 |
117.24 |
0.28 |
0.44 |
2 |
A1 |
1958 |
1877 |
33.11 |
27.91 |
0.20 |
0.33 |
3 |
A1 |
1463 |
1403 |
0.07 |
2.16 |
0.35 |
0.52 |
4 |
A1 |
1166 |
1118 |
124.86 |
3.54 |
0.27 |
0.43 |
5 |
A1 |
547 |
524 |
0.55 |
8.63 |
0.35 |
0.52 |
6 |
A1 |
281 |
269 |
14.26 |
0.74 |
0.39 |
0.57 |
7 |
A2 |
1031 |
988 |
0.00 |
1.65 |
0.75 |
0.86 |
8 |
A2 |
179 |
172 |
0.00 |
0.41 |
0.75 |
0.86 |
9 |
B1 |
1038 |
995 |
0.80 |
2.68 |
0.75 |
0.86 |
10 |
B1 |
129 |
124 |
4.36 |
0.13 |
0.75 |
0.86 |
11 |
B2 |
3015 |
2890 |
0.56 |
1.74 |
0.75 |
0.86 |
12 |
B2 |
1880 |
1802 |
707.90 |
3.09 |
0.75 |
0.86 |
13 |
B2 |
1410 |
1351 |
10.51 |
7.74 |
0.75 |
0.86 |
14 |
B2 |
1113 |
1067 |
631.25 |
1.91 |
0.75 |
0.86 |
15 |
B2 |
720 |
690 |
45.82 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9483.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 9089.9 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.212 |
|
|
|
2 |
C |
0.185 |
|
|
|
3 |
C |
0.185 |
|
|
|
4 |
O |
-0.262 |
|
|
|
5 |
O |
-0.262 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.182 |
|
|
|
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 |
-3.289 |
3.289 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.198 |
0.000 |
0.000 |
y |
0.000 |
-38.353 |
0.000 |
z |
0.000 |
0.000 |
-25.753 |
|
Traceless |
| x | y | z |
x |
5.854 |
0.000 |
0.000 |
y |
0.000 |
-12.378 |
0.000 |
z |
0.000 |
0.000 |
6.523 |
|
Polar |
3z2-r2 | 13.046 |
x2-y2 | 12.155 |
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 |
2.310 |
0.000 |
0.000 |
y |
0.000 |
6.838 |
0.000 |
z |
0.000 |
0.000 |
3.838 |
<r2> (average value of r
2) Å
2
<r2> |
123.824 |
(<r2>)1/2 |
11.128 |