Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3341 |
3205 |
0.09 |
|
|
|
2 |
A1 |
3302 |
3168 |
0.02 |
|
|
|
3 |
A1 |
1492 |
1432 |
7.96 |
|
|
|
4 |
A1 |
1404 |
1347 |
11.12 |
|
|
|
5 |
A1 |
1166 |
1119 |
0.07 |
|
|
|
6 |
A1 |
1079 |
1035 |
1.14 |
|
|
|
7 |
A1 |
1009 |
968 |
26.91 |
|
|
|
8 |
A1 |
885 |
849 |
26.58 |
|
|
|
9 |
A2 |
924 |
886 |
0.00 |
|
|
|
10 |
A2 |
767 |
736 |
0.00 |
|
|
|
11 |
A2 |
626 |
600 |
0.00 |
|
|
|
12 |
B1 |
895 |
859 |
0.00 |
|
|
|
13 |
B1 |
776 |
744 |
132.85 |
|
|
|
14 |
B1 |
620 |
595 |
25.47 |
|
|
|
15 |
B2 |
3330 |
3195 |
0.00 |
|
|
|
16 |
B2 |
3291 |
3157 |
1.73 |
|
|
|
17 |
B2 |
1584 |
1520 |
2.48 |
|
|
|
18 |
B2 |
1296 |
1243 |
1.38 |
|
|
|
19 |
B2 |
1185 |
1137 |
18.99 |
|
|
|
20 |
B2 |
1044 |
1001 |
0.12 |
|
|
|
21 |
B2 |
910 |
873 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15462.4 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14834.6 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.476 |
|
|
|
2 |
C |
0.053 |
|
|
|
3 |
C |
0.053 |
|
|
|
4 |
C |
-0.284 |
|
|
|
5 |
C |
-0.284 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.221 |
|
|
|
9 |
H |
0.221 |
|
|
|
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 |
-0.838 |
0.838 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.078 |
0.000 |
0.000 |
y |
0.000 |
-22.950 |
0.000 |
z |
0.000 |
0.000 |
-27.948 |
|
Traceless |
| x | y | z |
x |
-6.629 |
0.000 |
0.000 |
y |
0.000 |
7.063 |
0.000 |
z |
0.000 |
0.000 |
-0.434 |
|
Polar |
3z2-r2 | -0.868 |
x2-y2 | -9.128 |
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 |
1.828 |
0.000 |
0.000 |
y |
0.000 |
6.795 |
0.000 |
z |
0.000 |
0.000 |
6.252 |
<r2> (average value of r
2) Å
2
<r2> |
82.506 |
(<r2>)1/2 |
9.083 |