Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
3165 |
3039 |
0.00 |
|
|
|
2 |
A1' |
1894 |
1819 |
0.00 |
|
|
|
3 |
A1' |
1501 |
1441 |
0.00 |
|
|
|
4 |
A1' |
804 |
772 |
0.00 |
|
|
|
5 |
A1" |
750 |
720 |
0.00 |
|
|
|
6 |
A2' |
3247 |
3118 |
0.00 |
|
|
|
7 |
A2' |
1109 |
1065 |
0.00 |
|
|
|
8 |
A2' |
507 |
486 |
0.00 |
|
|
|
9 |
A2" |
894 |
859 |
122.22 |
|
|
|
10 |
A2" |
221 |
212 |
3.52 |
|
|
|
11 |
E' |
3247 |
3118 |
11.13 |
|
|
|
11 |
E' |
3247 |
3118 |
11.14 |
|
|
|
12 |
E' |
3164 |
3039 |
13.18 |
|
|
|
12 |
E' |
3164 |
3039 |
13.18 |
|
|
|
13 |
E' |
1696 |
1628 |
3.91 |
|
|
|
13 |
E' |
1696 |
1628 |
3.91 |
|
|
|
14 |
E' |
1463 |
1405 |
7.15 |
|
|
|
14 |
E' |
1463 |
1405 |
7.15 |
|
|
|
15 |
E' |
1138 |
1093 |
4.34 |
|
|
|
15 |
E' |
1138 |
1093 |
4.34 |
|
|
|
16 |
E' |
804 |
772 |
6.10 |
|
|
|
16 |
E' |
804 |
772 |
6.10 |
|
|
|
17 |
E' |
223 |
214 |
0.01 |
|
|
|
17 |
E' |
223 |
214 |
0.01 |
|
|
|
18 |
E" |
889 |
854 |
0.00 |
|
|
|
18 |
E" |
889 |
854 |
0.00 |
|
|
|
19 |
E" |
772 |
741 |
0.00 |
|
|
|
19 |
E" |
772 |
741 |
0.00 |
|
|
|
20 |
E" |
358 |
344 |
0.00 |
|
|
|
20 |
E" |
358 |
344 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20800.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 19974.9 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.138 |
|
|
|
2 |
C |
0.138 |
|
|
|
3 |
C |
0.138 |
|
|
|
4 |
C |
-0.446 |
|
|
|
5 |
C |
-0.446 |
|
|
|
6 |
C |
-0.446 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
H |
0.154 |
|
|
|
11 |
H |
0.154 |
|
|
|
12 |
H |
0.154 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.407 |
0.000 |
0.000 |
y |
0.000 |
-31.407 |
0.000 |
z |
0.000 |
0.000 |
-38.579 |
|
Traceless |
| x | y | z |
x |
3.586 |
0.000 |
0.000 |
y |
0.000 |
3.586 |
0.000 |
z |
0.000 |
0.000 |
-7.172 |
|
Polar |
3z2-r2 | -14.343 |
x2-y2 | 0.000 |
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 |
13.976 |
0.000 |
0.000 |
y |
0.000 |
13.977 |
0.000 |
z |
0.000 |
0.000 |
3.201 |
<r2> (average value of r
2) Å
2
<r2> |
168.385 |
(<r2>)1/2 |
12.976 |