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 |
A' |
3190 |
3061 |
27.34 |
|
|
|
2 |
A' |
3118 |
2992 |
17.75 |
|
|
|
3 |
A' |
3049 |
2925 |
52.02 |
|
|
|
4 |
A' |
2973 |
2852 |
47.87 |
|
|
|
5 |
A' |
1487 |
1427 |
5.02 |
|
|
|
6 |
A' |
1475 |
1415 |
18.02 |
|
|
|
7 |
A' |
1405 |
1348 |
6.05 |
|
|
|
8 |
A' |
1177 |
1130 |
2.99 |
|
|
|
9 |
A' |
1024 |
982 |
0.23 |
|
|
|
10 |
A' |
901 |
865 |
2.45 |
|
|
|
11 |
A' |
397 |
381 |
14.46 |
|
|
|
12 |
A' |
353 |
339 |
13.68 |
|
|
|
13 |
A' |
121 |
116 |
0.53 |
|
|
|
14 |
A" |
3120 |
2993 |
24.61 |
|
|
|
15 |
A" |
3049 |
2925 |
6.08 |
|
|
|
16 |
A" |
2968 |
2848 |
28.06 |
|
|
|
17 |
A" |
1473 |
1414 |
0.86 |
|
|
|
18 |
A" |
1464 |
1405 |
2.35 |
|
|
|
19 |
A" |
1413 |
1356 |
11.00 |
|
|
|
20 |
A" |
1360 |
1305 |
0.61 |
|
|
|
21 |
A" |
1166 |
1118 |
0.12 |
|
|
|
22 |
A" |
938 |
900 |
1.37 |
|
|
|
23 |
A" |
934 |
896 |
0.04 |
|
|
|
24 |
A" |
111 |
106 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19332.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 18547.6 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.209 |
|
|
|
2 |
C |
-0.339 |
|
|
|
3 |
C |
-0.339 |
|
|
|
4 |
H |
0.125 |
|
|
|
5 |
H |
0.125 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.127 |
|
|
|
10 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.173 |
-0.122 |
0.000 |
0.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.579 |
0.331 |
0.000 |
y |
0.331 |
-20.539 |
0.000 |
z |
0.000 |
0.000 |
-20.581 |
|
Traceless |
| x | y | z |
x |
-1.019 |
0.331 |
0.000 |
y |
0.331 |
0.540 |
0.000 |
z |
0.000 |
0.000 |
0.478 |
|
Polar |
3z2-r2 | 0.956 |
x2-y2 | -1.039 |
xy | 0.331 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.418 |
0.027 |
0.000 |
y |
0.027 |
5.201 |
0.000 |
z |
0.000 |
0.000 |
6.063 |
<r2> (average value of r
2) Å
2
<r2> |
61.242 |
(<r2>)1/2 |
7.826 |