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' |
3201 |
3057 |
10.02 |
|
|
|
2 |
A' |
3177 |
3033 |
14.52 |
|
|
|
3 |
A' |
3168 |
3025 |
12.10 |
|
|
|
4 |
A' |
3069 |
2930 |
12.66 |
|
|
|
5 |
A' |
3057 |
2919 |
27.66 |
|
|
|
6 |
A' |
1766 |
1686 |
13.16 |
|
|
|
7 |
A' |
1499 |
1431 |
7.80 |
|
|
|
8 |
A' |
1488 |
1421 |
4.09 |
|
|
|
9 |
A' |
1423 |
1358 |
8.33 |
|
|
|
10 |
A' |
1418 |
1354 |
1.87 |
|
|
|
11 |
A' |
1346 |
1285 |
1.68 |
|
|
|
12 |
A' |
1160 |
1108 |
31.54 |
|
|
|
13 |
A' |
1089 |
1039 |
43.64 |
|
|
|
14 |
A' |
1015 |
969 |
10.18 |
|
|
|
15 |
A' |
928 |
886 |
14.94 |
|
|
|
16 |
A' |
685 |
654 |
22.77 |
|
|
|
17 |
A' |
441 |
421 |
8.84 |
|
|
|
18 |
A' |
343 |
327 |
0.45 |
|
|
|
19 |
A' |
267 |
255 |
0.46 |
|
|
|
20 |
A" |
3138 |
2996 |
9.31 |
|
|
|
21 |
A" |
3116 |
2975 |
15.81 |
|
|
|
22 |
A" |
1487 |
1420 |
9.38 |
|
|
|
23 |
A" |
1476 |
1410 |
4.67 |
|
|
|
24 |
A" |
1062 |
1014 |
0.13 |
|
|
|
25 |
A" |
1055 |
1007 |
0.12 |
|
|
|
26 |
A" |
854 |
815 |
19.14 |
|
|
|
27 |
A" |
447 |
427 |
3.67 |
|
|
|
28 |
A" |
233 |
223 |
0.33 |
|
|
|
29 |
A" |
171 |
163 |
0.30 |
|
|
|
30 |
A" |
133 |
127 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21855.0 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20867.2 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 |
-0.398 |
|
|
|
2 |
H |
0.127 |
|
|
|
3 |
H |
0.142 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
C |
-0.102 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
C |
-0.064 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
C |
-0.379 |
|
|
|
11 |
Cl |
-0.039 |
|
|
|
12 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.132 |
0.131 |
0.000 |
2.136 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.003 |
0.330 |
0.000 |
y |
0.330 |
-34.944 |
0.000 |
z |
0.000 |
0.000 |
-38.861 |
|
Traceless |
| x | y | z |
x |
-1.100 |
0.330 |
0.000 |
y |
0.330 |
3.488 |
0.000 |
z |
0.000 |
0.000 |
-2.387 |
|
Polar |
3z2-r2 | -4.775 |
x2-y2 | -3.058 |
xy | 0.330 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.090 |
1.456 |
0.000 |
y |
1.456 |
8.649 |
0.000 |
z |
0.000 |
0.000 |
4.995 |
<r2> (average value of r
2) Å
2
<r2> |
182.974 |
(<r2>)1/2 |
13.527 |