Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3374 |
3066 |
21.20 |
|
|
|
2 |
A1 |
3288 |
2987 |
2.71 |
|
|
|
3 |
A1 |
3278 |
2978 |
14.03 |
|
|
|
4 |
A1 |
1625 |
1477 |
2.68 |
|
|
|
5 |
A1 |
1332 |
1210 |
0.67 |
|
|
|
6 |
A1 |
1066 |
969 |
0.00 |
|
|
|
7 |
A1 |
451 |
410 |
0.17 |
|
|
|
8 |
A2 |
797 |
724 |
0.00 |
|
|
|
9 |
A2 |
573 |
520 |
0.00 |
|
|
|
10 |
B1 |
1036 |
941 |
25.22 |
|
|
|
11 |
B1 |
819 |
744 |
79.00 |
|
|
|
12 |
B1 |
548 |
498 |
16.48 |
|
|
|
13 |
B2 |
3370 |
3062 |
7.14 |
|
|
|
14 |
B2 |
3274 |
2975 |
14.84 |
|
|
|
15 |
B2 |
1614 |
1466 |
0.53 |
|
|
|
16 |
B2 |
1521 |
1382 |
3.78 |
|
|
|
17 |
B2 |
1227 |
1115 |
0.11 |
|
|
|
18 |
B2 |
997 |
906 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15093.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 13714.0 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.319 |
|
|
|
2 |
H |
0.104 |
|
|
|
3 |
C |
-0.462 |
|
|
|
4 |
C |
-0.462 |
|
|
|
5 |
H |
0.131 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.119 |
|
|
|
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 |
0.027 |
0.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.546 |
0.000 |
0.000 |
y |
0.000 |
-18.039 |
0.000 |
z |
0.000 |
0.000 |
-17.754 |
|
Traceless |
| x | y | z |
x |
-4.650 |
0.000 |
0.000 |
y |
0.000 |
2.111 |
0.000 |
z |
0.000 |
0.000 |
2.539 |
|
Polar |
3z2-r2 | 5.077 |
x2-y2 | -4.507 |
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 |
4.190 |
0.000 |
0.000 |
y |
0.000 |
7.230 |
0.000 |
z |
0.000 |
0.000 |
5.002 |
<r2> (average value of r
2) Å
2
<r2> |
50.216 |
(<r2>)1/2 |
7.086 |