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 |
A' |
3270 |
2957 |
56.55 |
|
|
|
2 |
A' |
3249 |
2938 |
10.07 |
|
|
|
3 |
A' |
3188 |
2883 |
29.19 |
|
|
|
4 |
A' |
1633 |
1477 |
2.21 |
|
|
|
5 |
A' |
1628 |
1473 |
1.22 |
|
|
|
6 |
A' |
1553 |
1404 |
4.44 |
|
|
|
7 |
A' |
1456 |
1317 |
58.72 |
|
|
|
8 |
A' |
1178 |
1065 |
1.61 |
|
|
|
9 |
A' |
1051 |
951 |
19.50 |
|
|
|
10 |
A' |
708 |
640 |
51.67 |
|
|
|
11 |
A' |
354 |
320 |
2.97 |
|
|
|
12 |
A" |
3326 |
3008 |
28.74 |
|
|
|
13 |
A" |
3270 |
2957 |
19.45 |
|
|
|
14 |
A" |
1619 |
1464 |
6.84 |
|
|
|
15 |
A" |
1393 |
1260 |
1.12 |
|
|
|
16 |
A" |
1186 |
1072 |
0.29 |
|
|
|
17 |
A" |
850 |
768 |
2.54 |
|
|
|
18 |
A" |
280 |
253 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15595.1 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14104.2 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 |
-0.603 |
-0.078 |
|
-0.116 |
2 |
C |
-0.428 |
0.146 |
|
0.051 |
3 |
H |
0.215 |
0.025 |
|
0.041 |
4 |
H |
0.231 |
0.041 |
|
0.059 |
5 |
H |
0.231 |
0.041 |
|
0.059 |
6 |
Cl |
-0.154 |
-0.267 |
|
-0.252 |
7 |
H |
0.254 |
0.047 |
|
0.079 |
8 |
H |
0.254 |
0.047 |
|
0.079 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.341 |
2.139 |
0.000 |
2.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.316 |
2.199 |
0.000 |
2.563 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.654 |
-0.508 |
0.000 |
y |
-0.508 |
-26.249 |
0.000 |
z |
0.000 |
0.000 |
-26.669 |
|
Traceless |
| x | y | z |
x |
-1.195 |
-0.508 |
0.000 |
y |
-0.508 |
0.913 |
0.000 |
z |
0.000 |
0.000 |
0.282 |
|
Polar |
3z2-r2 | 0.564 |
x2-y2 | -1.406 |
xy | -0.508 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.851 |
1.073 |
0.000 |
y |
1.073 |
5.446 |
0.000 |
z |
0.000 |
0.000 |
3.739 |
<r2> (average value of r
2) Å
2
<r2> |
79.473 |
(<r2>)1/2 |
8.915 |