Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3051 |
2909 |
0.00 |
|
|
|
2 |
A |
2423 |
2311 |
0.00 |
|
|
|
3 |
A |
1463 |
1395 |
0.00 |
|
|
|
4 |
A |
1327 |
1266 |
0.00 |
|
|
|
5 |
A |
569 |
543 |
0.00 |
|
|
|
6 |
A |
26 |
25 |
0.00 |
|
|
|
7 |
A |
3050 |
2909 |
68.37 |
|
|
|
8 |
A |
2295 |
2189 |
4.40 |
|
|
|
9 |
A |
1459 |
1391 |
3.50 |
|
|
|
10 |
A |
980 |
935 |
0.77 |
|
|
|
11 |
A |
3128 |
2983 |
0.00 |
|
|
|
11 |
A |
3128 |
2983 |
0.00 |
|
|
|
12 |
A |
1518 |
1448 |
0.00 |
|
|
|
12 |
A |
1518 |
1448 |
0.00 |
|
|
|
13 |
A |
1085 |
1034 |
0.00 |
|
|
|
13 |
A |
1085 |
1034 |
0.00 |
|
|
|
14 |
A |
688 |
656 |
0.00 |
|
|
|
14 |
A |
687 |
656 |
0.00 |
|
|
|
15 |
A |
252 |
240 |
0.00 |
|
|
|
15 |
A |
252 |
240 |
0.00 |
|
|
|
16 |
A |
3128 |
2984 |
21.71 |
|
|
|
16 |
A |
3128 |
2984 |
21.72 |
|
|
|
17 |
A |
1518 |
1448 |
20.94 |
|
|
|
17 |
A |
1518 |
1448 |
20.94 |
|
|
|
18 |
A |
1079 |
1029 |
10.42 |
|
|
|
18 |
A |
1079 |
1029 |
10.42 |
|
|
|
19 |
A |
397 |
379 |
7.05 |
|
|
|
19 |
A |
397 |
379 |
7.05 |
|
|
|
20 |
A |
95 |
91 |
6.52 |
|
|
|
20 |
A |
95 |
91 |
6.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21209.5 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 20227.5 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.128 |
|
|
|
2 |
C |
-0.128 |
|
|
|
3 |
C |
-0.110 |
|
|
|
4 |
C |
-0.110 |
|
|
|
5 |
C |
-0.348 |
|
|
|
6 |
C |
-0.348 |
|
|
|
7 |
H |
0.195 |
|
|
|
8 |
H |
0.195 |
|
|
|
9 |
H |
0.195 |
|
|
|
10 |
H |
0.195 |
|
|
|
11 |
H |
0.195 |
|
|
|
12 |
H |
0.195 |
|
|
|
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 |
-35.887 |
0.000 |
0.000 |
y |
0.000 |
-35.887 |
0.000 |
z |
0.000 |
0.000 |
-18.868 |
|
Traceless |
| x | y | z |
x |
-8.510 |
0.000 |
0.000 |
y |
0.000 |
-8.510 |
0.000 |
z |
0.000 |
0.000 |
17.020 |
|
Polar |
3z2-r2 | 34.039 |
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 |
4.626 |
0.000 |
0.000 |
y |
0.000 |
4.626 |
0.000 |
z |
0.000 |
0.000 |
19.914 |
<r2> (average value of r
2) Å
2
<r2> |
293.671 |
(<r2>)1/2 |
17.137 |