Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3140 |
3023 |
0.00 |
|
|
|
2 |
A1' |
1869 |
1799 |
0.00 |
|
|
|
3 |
A1' |
1482 |
1427 |
0.00 |
|
|
|
4 |
A1' |
798 |
768 |
0.00 |
|
|
|
5 |
A1" |
746 |
718 |
0.00 |
|
|
|
6 |
A2' |
3225 |
3104 |
0.00 |
|
|
|
7 |
A2' |
1112 |
1070 |
0.00 |
|
|
|
8 |
A2' |
513 |
494 |
0.00 |
|
|
|
9 |
A2" |
915 |
881 |
130.92 |
|
|
|
10 |
A2" |
216 |
208 |
8.03 |
|
|
|
11 |
E' |
3225 |
3105 |
6.65 |
|
|
|
11 |
E' |
3225 |
3105 |
6.65 |
|
|
|
12 |
E' |
3140 |
3023 |
10.86 |
|
|
|
12 |
E' |
3140 |
3023 |
10.87 |
|
|
|
13 |
E' |
1677 |
1614 |
0.90 |
|
|
|
13 |
E' |
1677 |
1614 |
0.90 |
|
|
|
14 |
E' |
1448 |
1394 |
10.10 |
|
|
|
14 |
E' |
1448 |
1394 |
10.10 |
|
|
|
15 |
E' |
1134 |
1091 |
3.69 |
|
|
|
15 |
E' |
1134 |
1091 |
3.69 |
|
|
|
16 |
E' |
799 |
769 |
8.03 |
|
|
|
16 |
E' |
799 |
769 |
8.03 |
|
|
|
17 |
E' |
225 |
216 |
0.01 |
|
|
|
17 |
E' |
225 |
216 |
0.01 |
|
|
|
18 |
E" |
910 |
876 |
0.00 |
|
|
|
18 |
E" |
910 |
876 |
0.00 |
|
|
|
19 |
E" |
769 |
740 |
0.00 |
|
|
|
19 |
E" |
769 |
740 |
0.00 |
|
|
|
20 |
E" |
343 |
330 |
0.00 |
|
|
|
20 |
E" |
343 |
330 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20675.6 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 19902.3 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.007 |
|
|
|
2 |
C |
-0.007 |
|
|
|
3 |
C |
-0.007 |
|
|
|
4 |
C |
-0.214 |
|
|
|
5 |
C |
-0.214 |
|
|
|
6 |
C |
-0.214 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.111 |
|
|
|
9 |
H |
0.111 |
|
|
|
10 |
H |
0.111 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
H |
0.111 |
|
|
|
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 |
-32.214 |
0.000 |
0.000 |
y |
0.000 |
-32.214 |
0.000 |
z |
0.000 |
0.000 |
-39.928 |
|
Traceless |
| x | y | z |
x |
3.857 |
0.000 |
0.000 |
y |
0.000 |
3.857 |
0.000 |
z |
0.000 |
0.000 |
-7.714 |
|
Polar |
3z2-r2 | -15.427 |
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 |
15.416 |
0.000 |
0.000 |
y |
0.000 |
15.416 |
0.000 |
z |
0.000 |
0.000 |
6.193 |
<r2> (average value of r
2) Å
2
<r2> |
167.697 |
(<r2>)1/2 |
12.950 |