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' |
3240 |
3108 |
18.30 |
|
|
|
2 |
A' |
3160 |
3032 |
6.87 |
|
|
|
3 |
A' |
3151 |
3023 |
21.24 |
|
|
|
4 |
A' |
3125 |
2998 |
5.82 |
|
|
|
5 |
A' |
3039 |
2916 |
18.34 |
|
|
|
6 |
A' |
1727 |
1657 |
7.78 |
|
|
|
7 |
A' |
1553 |
1490 |
16.52 |
|
|
|
8 |
A' |
1495 |
1434 |
0.29 |
|
|
|
9 |
A' |
1457 |
1397 |
8.47 |
|
|
|
10 |
A' |
1366 |
1310 |
0.04 |
|
|
|
11 |
A' |
1221 |
1171 |
1.74 |
|
|
|
12 |
A' |
989 |
949 |
6.26 |
|
|
|
13 |
A' |
926 |
888 |
2.52 |
|
|
|
14 |
A' |
439 |
421 |
0.97 |
|
|
|
15 |
A" |
3092 |
2966 |
18.81 |
|
|
|
16 |
A" |
1543 |
1480 |
10.83 |
|
|
|
17 |
A" |
1105 |
1061 |
0.70 |
|
|
|
18 |
A" |
1045 |
1003 |
14.97 |
|
|
|
19 |
A" |
966 |
927 |
61.13 |
|
|
|
20 |
A" |
598 |
573 |
17.68 |
|
|
|
21 |
A" |
199 |
191 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17717.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16997.9 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.666 |
|
|
|
2 |
C |
-0.196 |
|
|
|
3 |
C |
-0.419 |
|
|
|
4 |
H |
0.200 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
H |
0.209 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.224 |
|
|
|
9 |
H |
0.224 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.350 |
-0.035 |
0.000 |
0.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.507 |
-0.128 |
0.000 |
y |
-0.128 |
-18.585 |
0.000 |
z |
0.000 |
0.000 |
-21.691 |
|
Traceless |
| x | y | z |
x |
1.631 |
-0.128 |
0.000 |
y |
-0.128 |
1.514 |
0.000 |
z |
0.000 |
0.000 |
-3.145 |
|
Polar |
3z2-r2 | -6.290 |
x2-y2 | 0.078 |
xy | -0.128 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.304 |
-0.075 |
0.000 |
y |
-0.075 |
4.263 |
0.000 |
z |
0.000 |
0.000 |
2.443 |
<r2> (average value of r
2) Å
2
<r2> |
55.046 |
(<r2>)1/2 |
7.419 |