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 |
A' |
3366 |
3236 |
33.69 |
|
|
|
2 |
A' |
3013 |
2896 |
87.27 |
|
|
|
3 |
A' |
2986 |
2870 |
12.10 |
|
|
|
4 |
A' |
1721 |
1654 |
62.22 |
|
|
|
5 |
A' |
1535 |
1476 |
13.15 |
|
|
|
6 |
A' |
1471 |
1414 |
120.69 |
|
|
|
7 |
A' |
1411 |
1357 |
14.23 |
|
|
|
8 |
A' |
1307 |
1257 |
54.04 |
|
|
|
9 |
A' |
1074 |
1033 |
44.90 |
|
|
|
10 |
A' |
854 |
820 |
48.25 |
|
|
|
11 |
A' |
767 |
737 |
6.51 |
|
|
|
12 |
A' |
303 |
291 |
27.16 |
|
|
|
13 |
A" |
3007 |
2890 |
27.83 |
|
|
|
14 |
A" |
1241 |
1193 |
9.79 |
|
|
|
15 |
A" |
1118 |
1075 |
0.01 |
|
|
|
16 |
A" |
776 |
746 |
0.41 |
|
|
|
17 |
A" |
495 |
476 |
103.20 |
|
|
|
18 |
A" |
225 |
216 |
5.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13335.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12817.6 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 |
C |
-0.237 |
|
|
|
2 |
C |
0.191 |
|
|
|
3 |
O |
-0.573 |
|
|
|
4 |
O |
-0.416 |
|
|
|
5 |
H |
0.358 |
|
|
|
6 |
H |
0.235 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.368 |
1.144 |
0.000 |
2.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.477 |
4.138 |
0.000 |
y |
4.138 |
-25.577 |
0.000 |
z |
0.000 |
0.000 |
-22.863 |
|
Traceless |
| x | y | z |
x |
-0.257 |
4.138 |
0.000 |
y |
4.138 |
-1.907 |
0.000 |
z |
0.000 |
0.000 |
2.164 |
|
Polar |
3z2-r2 | 4.328 |
x2-y2 | 1.100 |
xy | 4.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.077 |
0.297 |
0.000 |
y |
0.297 |
4.559 |
0.000 |
z |
0.000 |
0.000 |
2.330 |
<r2> (average value of r
2) Å
2
<r2> |
72.848 |
(<r2>)1/2 |
8.535 |