Vibrational Frequencies calculated at HF/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' |
3453 |
3118 |
2.21 |
73.87 |
0.72 |
0.84 |
2 |
A' |
3443 |
3109 |
8.30 |
71.58 |
0.69 |
0.82 |
3 |
A' |
3358 |
3032 |
9.28 |
173.39 |
0.13 |
0.23 |
4 |
A' |
3351 |
3026 |
3.08 |
77.02 |
0.20 |
0.34 |
5 |
A' |
3334 |
3010 |
3.51 |
26.46 |
0.74 |
0.85 |
6 |
A' |
1892 |
1709 |
11.73 |
383.27 |
0.29 |
0.45 |
7 |
A' |
1818 |
1642 |
25.45 |
3.53 |
0.53 |
0.69 |
8 |
A' |
1618 |
1461 |
0.89 |
78.34 |
0.41 |
0.58 |
9 |
A' |
1565 |
1413 |
7.89 |
6.83 |
0.47 |
0.64 |
10 |
A' |
1474 |
1331 |
1.96 |
45.45 |
0.35 |
0.51 |
11 |
A' |
1356 |
1225 |
60.07 |
11.41 |
0.31 |
0.48 |
12 |
A' |
1166 |
1053 |
11.37 |
6.65 |
0.66 |
0.80 |
13 |
A' |
984 |
889 |
11.39 |
1.31 |
0.26 |
0.41 |
14 |
A' |
644 |
581 |
29.55 |
22.24 |
0.16 |
0.27 |
15 |
A' |
559 |
505 |
10.90 |
9.40 |
0.69 |
0.82 |
16 |
A' |
421 |
380 |
1.37 |
5.11 |
0.75 |
0.86 |
17 |
A' |
263 |
237 |
0.36 |
3.83 |
0.70 |
0.82 |
18 |
A" |
1163 |
1050 |
0.24 |
19.13 |
0.75 |
0.86 |
19 |
A" |
1129 |
1019 |
169.11 |
1.45 |
0.75 |
0.86 |
20 |
A" |
1119 |
1010 |
0.57 |
4.81 |
0.75 |
0.86 |
21 |
A" |
850 |
767 |
0.24 |
26.00 |
0.75 |
0.86 |
22 |
A" |
751 |
678 |
0.21 |
4.50 |
0.75 |
0.86 |
23 |
A" |
463 |
418 |
10.26 |
6.01 |
0.75 |
0.86 |
24 |
A" |
144 |
130 |
0.43 |
3.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18158.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 16395.0 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.345 |
|
|
|
2 |
C |
-0.215 |
|
|
|
3 |
C |
-0.117 |
|
|
|
4 |
C |
-0.359 |
|
|
|
5 |
Cl |
0.053 |
|
|
|
6 |
H |
0.193 |
|
|
|
7 |
H |
0.207 |
|
|
|
8 |
H |
0.202 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.206 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.819 |
1.518 |
0.000 |
2.369 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.549 |
-1.664 |
0.000 |
y |
-1.664 |
-32.672 |
0.000 |
z |
0.000 |
0.000 |
-40.846 |
|
Traceless |
| x | y | z |
x |
1.211 |
-1.664 |
0.000 |
y |
-1.664 |
5.525 |
0.000 |
z |
0.000 |
0.000 |
-6.736 |
|
Polar |
3z2-r2 | -13.472 |
x2-y2 | -2.876 |
xy | -1.664 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.263 |
-1.428 |
0.000 |
y |
-1.428 |
11.715 |
0.000 |
z |
0.000 |
0.000 |
2.422 |
<r2> (average value of r
2) Å
2
<r2> |
156.021 |
(<r2>)1/2 |
12.491 |