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' |
4116 |
3878 |
63.24 |
|
|
|
2 |
A' |
3302 |
3111 |
21.58 |
|
|
|
3 |
A' |
3209 |
3023 |
43.01 |
|
|
|
4 |
A' |
1684 |
1587 |
2.35 |
|
|
|
5 |
A' |
1645 |
1550 |
8.79 |
|
|
|
6 |
A' |
1607 |
1514 |
4.32 |
|
|
|
7 |
A' |
1443 |
1359 |
3.01 |
|
|
|
8 |
A' |
1345 |
1268 |
104.63 |
|
|
|
9 |
A' |
1196 |
1127 |
89.94 |
|
|
|
10 |
A' |
1100 |
1037 |
10.63 |
|
|
|
11 |
A' |
826 |
778 |
106.90 |
|
|
|
12 |
A' |
418 |
394 |
1.20 |
|
|
|
13 |
A' |
272 |
256 |
11.31 |
|
|
|
14 |
A" |
3369 |
3174 |
11.90 |
|
|
|
15 |
A" |
3247 |
3060 |
57.81 |
|
|
|
16 |
A" |
1431 |
1348 |
0.00 |
|
|
|
17 |
A" |
1332 |
1255 |
2.67 |
|
|
|
18 |
A" |
1174 |
1106 |
3.43 |
|
|
|
19 |
A" |
866 |
816 |
0.11 |
|
|
|
20 |
A" |
258 |
243 |
156.43 |
|
|
|
21 |
A" |
142 |
134 |
14.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16990.6 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 16008.5 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.
Geometric Data calculated at MP2=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.961 |
-0.568 |
0.000 |
C2 |
0.000 |
0.601 |
0.000 |
Cl3 |
-1.684 |
0.020 |
0.000 |
O4 |
2.260 |
0.015 |
0.000 |
H5 |
0.790 |
-1.189 |
0.889 |
H6 |
0.790 |
-1.189 |
-0.889 |
H7 |
0.151 |
1.214 |
0.888 |
H8 |
0.151 |
1.214 |
-0.888 |
H9 |
2.910 |
-0.707 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5130 | 2.7096 | 1.4235 | 1.0976 | 1.0976 | 2.1492 | 2.1492 | 1.9539 |
C2 | 1.5130 | | 1.7817 | 2.3345 | 2.1485 | 2.1485 | 1.0896 | 1.0896 | 3.1901 | Cl3 | 2.7096 | 1.7817 | | 3.9439 | 2.8933 | 2.8933 | 2.3626 | 2.3626 | 4.6512 | O4 | 1.4235 | 2.3345 | 3.9439 | | 2.0973 | 2.0973 | 2.5834 | 2.5834 | 0.9711 | H5 | 1.0976 | 2.1485 | 2.8933 | 2.0973 | | 1.7778 | 2.4858 | 3.0557 | 2.3488 | H6 | 1.0976 | 2.1485 | 2.8933 | 2.0973 | 1.7778 | | 3.0557 | 2.4858 | 2.3488 | H7 | 2.1492 | 1.0896 | 2.3626 | 2.5834 | 2.4858 | 3.0557 | | 1.7766 | 3.4769 | H8 | 2.1492 | 1.0896 | 2.3626 | 2.5834 | 3.0557 | 2.4858 | 1.7766 | | 3.4769 | H9 | 1.9539 | 3.1901 | 4.6512 | 0.9711 | 2.3488 | 2.3488 | 3.4769 | 3.4769 | |
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