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 |
A' |
3395 |
3085 |
2.60 |
61.54 |
0.74 |
0.85 |
2 |
A' |
3389 |
3079 |
5.04 |
64.71 |
0.69 |
0.82 |
3 |
A' |
3314 |
3011 |
6.69 |
168.91 |
0.17 |
0.28 |
4 |
A' |
3304 |
3002 |
1.56 |
32.45 |
0.21 |
0.35 |
5 |
A' |
3296 |
2994 |
1.71 |
41.56 |
0.27 |
0.42 |
6 |
A' |
1850 |
1681 |
8.52 |
502.59 |
0.21 |
0.35 |
7 |
A' |
1784 |
1621 |
44.44 |
12.09 |
0.41 |
0.58 |
8 |
A' |
1575 |
1431 |
0.68 |
81.77 |
0.36 |
0.53 |
9 |
A' |
1523 |
1383 |
6.18 |
7.29 |
0.47 |
0.64 |
10 |
A' |
1430 |
1299 |
0.60 |
61.72 |
0.25 |
0.40 |
11 |
A' |
1340 |
1218 |
48.12 |
12.66 |
0.47 |
0.64 |
12 |
A' |
1127 |
1024 |
4.03 |
6.74 |
0.46 |
0.63 |
13 |
A' |
970 |
881 |
12.27 |
1.27 |
0.67 |
0.80 |
14 |
A' |
679 |
617 |
21.61 |
15.90 |
0.06 |
0.12 |
15 |
A' |
564 |
513 |
2.33 |
8.10 |
0.47 |
0.64 |
16 |
A' |
422 |
384 |
2.08 |
2.78 |
0.75 |
0.86 |
17 |
A' |
262 |
238 |
0.28 |
2.56 |
0.68 |
0.81 |
18 |
A" |
1118 |
1015 |
7.01 |
6.37 |
0.75 |
0.86 |
19 |
A" |
1086 |
987 |
62.74 |
7.78 |
0.75 |
0.86 |
20 |
A" |
1054 |
958 |
42.03 |
11.67 |
0.75 |
0.86 |
21 |
A" |
839 |
762 |
1.29 |
0.95 |
0.75 |
0.86 |
22 |
A" |
741 |
673 |
0.00 |
0.62 |
0.75 |
0.86 |
23 |
A" |
458 |
416 |
11.17 |
0.51 |
0.75 |
0.86 |
24 |
A" |
152 |
139 |
0.42 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17834.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 16204.6 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 |
-0.443 |
|
|
|
2 |
C |
0.543 |
|
|
|
3 |
C |
-0.065 |
|
|
|
4 |
C |
-0.392 |
|
|
|
5 |
Cl |
-0.306 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.143 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.132 |
|
|
|
10 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.310 |
0.982 |
0.000 |
1.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.320 |
-0.801 |
0.000 |
y |
-0.801 |
-33.001 |
0.000 |
z |
0.000 |
0.000 |
-41.126 |
|
Traceless |
| x | y | z |
x |
1.744 |
-0.801 |
0.000 |
y |
-0.801 |
5.221 |
0.000 |
z |
0.000 |
0.000 |
-6.965 |
|
Polar |
3z2-r2 | -13.931 |
x2-y2 | -2.318 |
xy | -0.801 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.705 |
-1.495 |
0.000 |
y |
-1.495 |
12.938 |
0.000 |
z |
0.000 |
0.000 |
6.329 |
<r2> (average value of r
2) Å
2
<r2> |
152.416 |
(<r2>)1/2 |
12.346 |