Vibrational Frequencies calculated at B1B95/3-21G*
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' |
3185 |
3041 |
12.31 |
|
|
|
2 |
A' |
3164 |
3021 |
0.86 |
|
|
|
3 |
A' |
3154 |
3012 |
9.21 |
|
|
|
4 |
A' |
3066 |
2928 |
12.59 |
|
|
|
5 |
A' |
3059 |
2921 |
16.36 |
|
|
|
6 |
A' |
1756 |
1677 |
12.15 |
|
|
|
7 |
A' |
1550 |
1480 |
14.83 |
|
|
|
8 |
A' |
1540 |
1471 |
0.23 |
|
|
|
9 |
A' |
1460 |
1395 |
8.94 |
|
|
|
10 |
A' |
1458 |
1392 |
9.67 |
|
|
|
11 |
A' |
1358 |
1297 |
24.93 |
|
|
|
12 |
A' |
1185 |
1131 |
19.04 |
|
|
|
13 |
A' |
1097 |
1048 |
5.88 |
|
|
|
14 |
A' |
1077 |
1029 |
23.83 |
|
|
|
15 |
A' |
921 |
880 |
32.49 |
|
|
|
16 |
A' |
598 |
571 |
27.66 |
|
|
|
17 |
A' |
539 |
515 |
0.22 |
|
|
|
18 |
A' |
342 |
326 |
0.60 |
|
|
|
19 |
A' |
246 |
235 |
1.27 |
|
|
|
20 |
A" |
3131 |
2990 |
8.27 |
|
|
|
21 |
A" |
3111 |
2971 |
13.76 |
|
|
|
22 |
A" |
1550 |
1480 |
10.51 |
|
|
|
23 |
A" |
1533 |
1463 |
14.41 |
|
|
|
24 |
A" |
1111 |
1061 |
4.64 |
|
|
|
25 |
A" |
1099 |
1049 |
0.20 |
|
|
|
26 |
A" |
847 |
809 |
19.26 |
|
|
|
27 |
A" |
476 |
455 |
2.65 |
|
|
|
28 |
A" |
251 |
240 |
3.03 |
|
|
|
29 |
A" |
192 |
184 |
2.19 |
|
|
|
30 |
A" |
117 |
112 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22086.0 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 21089.9 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.223 |
|
|
|
2 |
Cl |
0.004 |
|
|
|
3 |
C |
-0.654 |
|
|
|
4 |
C |
-0.626 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
C |
-0.161 |
|
|
|
8 |
C |
-0.177 |
|
|
|
9 |
H |
0.219 |
|
|
|
10 |
H |
0.242 |
|
|
|
11 |
H |
0.226 |
|
|
|
12 |
H |
0.226 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.408 |
1.153 |
0.000 |
1.820 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.445 |
-1.242 |
0.000 |
y |
-1.242 |
-35.245 |
0.000 |
z |
0.000 |
0.000 |
-39.592 |
|
Traceless |
| x | y | z |
x |
0.974 |
-1.242 |
0.000 |
y |
-1.242 |
2.773 |
0.000 |
z |
0.000 |
0.000 |
-3.747 |
|
Polar |
3z2-r2 | -7.494 |
x2-y2 | -1.200 |
xy | -1.242 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.774 |
-0.414 |
0.000 |
y |
-0.414 |
7.824 |
0.000 |
z |
0.000 |
0.000 |
4.486 |
<r2> (average value of r
2) Å
2
<r2> |
171.331 |
(<r2>)1/2 |
13.089 |