Vibrational Frequencies calculated at PBEPBE/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' |
3097 |
3069 |
9.14 |
|
|
|
2 |
A' |
3065 |
3038 |
17.22 |
|
|
|
3 |
A' |
3057 |
3029 |
14.23 |
|
|
|
4 |
A' |
2972 |
2945 |
14.05 |
|
|
|
5 |
A' |
2960 |
2933 |
29.96 |
|
|
|
6 |
A' |
1682 |
1667 |
14.56 |
|
|
|
7 |
A' |
1444 |
1431 |
9.28 |
|
|
|
8 |
A' |
1433 |
1420 |
5.55 |
|
|
|
9 |
A' |
1369 |
1356 |
10.23 |
|
|
|
10 |
A' |
1359 |
1347 |
1.46 |
|
|
|
11 |
A' |
1304 |
1293 |
1.59 |
|
|
|
12 |
A' |
1117 |
1107 |
29.10 |
|
|
|
13 |
A' |
1051 |
1041 |
47.35 |
|
|
|
14 |
A' |
983 |
974 |
11.87 |
|
|
|
15 |
A' |
894 |
886 |
19.69 |
|
|
|
16 |
A' |
658 |
652 |
24.41 |
|
|
|
17 |
A' |
426 |
422 |
9.74 |
|
|
|
18 |
A' |
341 |
338 |
0.32 |
|
|
|
19 |
A' |
263 |
261 |
0.34 |
|
|
|
20 |
A" |
3029 |
3001 |
10.26 |
|
|
|
21 |
A" |
3006 |
2979 |
16.45 |
|
|
|
22 |
A" |
1431 |
1418 |
11.34 |
|
|
|
23 |
A" |
1421 |
1408 |
5.77 |
|
|
|
24 |
A" |
1025 |
1015 |
0.20 |
|
|
|
25 |
A" |
1015 |
1006 |
0.10 |
|
|
|
26 |
A" |
816 |
808 |
20.06 |
|
|
|
27 |
A" |
433 |
430 |
6.76 |
|
|
|
28 |
A" |
225 |
223 |
0.58 |
|
|
|
29 |
A" |
169 |
167 |
0.43 |
|
|
|
30 |
A" |
126 |
125 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21084.9 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 20893.1 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.322 |
|
|
|
2 |
H |
0.119 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
H |
0.138 |
|
|
|
5 |
C |
-0.254 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
C |
-0.052 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
C |
-0.251 |
|
|
|
11 |
Cl |
-0.075 |
|
|
|
12 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.191 |
0.211 |
0.000 |
2.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.911 |
0.401 |
0.000 |
y |
0.401 |
-35.820 |
0.000 |
z |
0.000 |
0.000 |
-39.968 |
|
Traceless |
| x | y | z |
x |
-1.017 |
0.401 |
0.000 |
y |
0.401 |
3.620 |
0.000 |
z |
0.000 |
0.000 |
-2.602 |
|
Polar |
3z2-r2 | -5.204 |
x2-y2 | -3.091 |
xy | 0.401 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.418 |
1.478 |
0.000 |
y |
1.478 |
9.430 |
0.000 |
z |
0.000 |
0.000 |
5.471 |
<r2> (average value of r
2) Å
2
<r2> |
185.819 |
(<r2>)1/2 |
13.632 |