Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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' |
3838 |
3690 |
36.72 |
|
|
|
2 |
A' |
3195 |
3071 |
4.51 |
|
|
|
3 |
A' |
3110 |
2990 |
17.91 |
|
|
|
4 |
A' |
2083 |
2002 |
32.02 |
|
|
|
5 |
A' |
1506 |
1448 |
66.16 |
|
|
|
6 |
A' |
1417 |
1363 |
50.20 |
|
|
|
7 |
A' |
1305 |
1254 |
10.18 |
|
|
|
8 |
A' |
1205 |
1158 |
114.87 |
|
|
|
9 |
A' |
1001 |
962 |
101.08 |
|
|
|
10 |
A' |
922 |
886 |
34.89 |
|
|
|
11 |
A' |
631 |
606 |
18.43 |
|
|
|
12 |
A' |
215 |
207 |
0.95 |
|
|
|
13 |
A" |
3180 |
3057 |
7.41 |
|
|
|
14 |
A" |
1029 |
990 |
1.00 |
|
|
|
15 |
A" |
905 |
870 |
21.98 |
|
|
|
16 |
A" |
638 |
613 |
0.88 |
|
|
|
17 |
A" |
443 |
426 |
105.55 |
|
|
|
18 |
A" |
273 |
263 |
2.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13447.2 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 12928.1 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.105 |
|
|
|
2 |
C |
0.233 |
|
|
|
3 |
C |
-0.516 |
|
|
|
4 |
O |
-0.400 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.156 |
|
|
|
8 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.940 |
0.567 |
0.000 |
1.097 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.662 |
0.789 |
0.000 |
y |
0.789 |
-23.781 |
0.000 |
z |
0.000 |
0.000 |
-23.884 |
|
Traceless |
| x | y | z |
x |
3.171 |
0.789 |
0.000 |
y |
0.789 |
-1.508 |
0.000 |
z |
0.000 |
0.000 |
-1.663 |
|
Polar |
3z2-r2 | -3.326 |
x2-y2 | 3.119 |
xy | 0.789 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.820 |
-2.091 |
0.000 |
y |
-2.091 |
8.453 |
0.000 |
z |
0.000 |
0.000 |
3.367 |
<r2> (average value of r
2) Å
2
<r2> |
87.147 |
(<r2>)1/2 |
9.335 |