Vibrational Frequencies calculated at HF/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 |
A1 |
3370 |
3062 |
5.81 |
|
|
|
2 |
A1 |
3351 |
3045 |
10.13 |
|
|
|
3 |
A1 |
1755 |
1595 |
4.50 |
|
|
|
4 |
A1 |
1622 |
1474 |
70.99 |
|
|
|
5 |
A1 |
1305 |
1186 |
1.27 |
|
|
|
6 |
A1 |
1243 |
1129 |
43.71 |
|
|
|
7 |
A1 |
1178 |
1070 |
1.33 |
|
|
|
8 |
A1 |
1127 |
1024 |
7.95 |
|
|
|
9 |
A1 |
720 |
655 |
18.12 |
|
|
|
10 |
A1 |
515 |
468 |
7.97 |
|
|
|
11 |
A1 |
220 |
200 |
0.02 |
|
|
|
12 |
A2 |
1115 |
1013 |
0.00 |
|
|
|
13 |
A2 |
975 |
886 |
0.00 |
|
|
|
14 |
A2 |
784 |
712 |
0.00 |
|
|
|
15 |
A2 |
570 |
518 |
0.00 |
|
|
|
16 |
A2 |
150 |
136 |
0.00 |
|
|
|
17 |
B1 |
1079 |
980 |
2.01 |
|
|
|
18 |
B1 |
847 |
770 |
74.48 |
|
|
|
19 |
B1 |
494 |
449 |
8.52 |
|
|
|
20 |
B1 |
257 |
234 |
1.68 |
|
|
|
21 |
B2 |
3366 |
3058 |
5.56 |
|
|
|
22 |
B2 |
3336 |
3030 |
1.73 |
|
|
|
23 |
B2 |
1770 |
1608 |
7.99 |
|
|
|
24 |
B2 |
1582 |
1438 |
26.27 |
|
|
|
25 |
B2 |
1382 |
1255 |
4.52 |
|
|
|
26 |
B2 |
1235 |
1122 |
4.76 |
|
|
|
27 |
B2 |
1125 |
1022 |
43.25 |
|
|
|
28 |
B2 |
803 |
730 |
21.58 |
|
|
|
29 |
B2 |
462 |
420 |
0.51 |
|
|
|
30 |
B2 |
365 |
332 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19051.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17308.2 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.115 |
|
|
|
2 |
C |
-0.115 |
|
|
|
3 |
C |
0.016 |
|
|
|
4 |
C |
0.016 |
|
|
|
5 |
C |
-0.086 |
|
|
|
6 |
C |
-0.086 |
|
|
|
7 |
Cl |
-0.062 |
|
|
|
8 |
Cl |
-0.062 |
|
|
|
9 |
H |
0.133 |
|
|
|
10 |
H |
0.133 |
|
|
|
11 |
H |
0.113 |
|
|
|
12 |
H |
0.113 |
|
|
|
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 |
3.181 |
3.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-64.132 |
0.000 |
0.000 |
y |
0.000 |
-56.846 |
0.000 |
z |
0.000 |
0.000 |
-55.590 |
|
Traceless |
| x | y | z |
x |
-7.914 |
0.000 |
0.000 |
y |
0.000 |
3.014 |
0.000 |
z |
0.000 |
0.000 |
4.899 |
|
Polar |
3z2-r2 | 9.799 |
x2-y2 | -7.285 |
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 |
5.067 |
0.000 |
0.000 |
y |
0.000 |
13.328 |
0.000 |
z |
0.000 |
0.000 |
15.715 |
<r2> (average value of r
2) Å
2
<r2> |
359.239 |
(<r2>)1/2 |
18.954 |