Vibrational Frequencies calculated at MP3/6-31+G**
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' |
3356 |
3122 |
5.83 |
|
|
|
2 |
A' |
3264 |
3037 |
5.85 |
|
|
|
3 |
A' |
3248 |
3022 |
9.80 |
|
|
|
4 |
A' |
3139 |
2921 |
32.73 |
|
|
|
5 |
A' |
1765 |
1642 |
2.86 |
|
|
|
6 |
A' |
1560 |
1452 |
1.03 |
|
|
|
7 |
A' |
1498 |
1394 |
6.34 |
|
|
|
8 |
A' |
1461 |
1360 |
17.92 |
|
|
|
9 |
A' |
1349 |
1256 |
0.37 |
|
|
|
10 |
A' |
1166 |
1085 |
51.75 |
|
|
|
11 |
A' |
1040 |
967 |
41.13 |
|
|
|
12 |
A' |
938 |
873 |
3.68 |
|
|
|
13 |
A' |
615 |
572 |
7.63 |
|
|
|
14 |
A' |
272 |
253 |
3.24 |
|
|
|
15 |
A" |
3189 |
2967 |
22.91 |
|
|
|
16 |
A" |
1288 |
1198 |
0.02 |
|
|
|
17 |
A" |
1074 |
999 |
18.01 |
|
|
|
18 |
A" |
1025 |
953 |
19.91 |
|
|
|
19 |
A" |
939 |
874 |
41.95 |
|
|
|
20 |
A" |
557 |
518 |
11.88 |
|
|
|
21 |
A" |
149 |
139 |
3.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16444.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 15301.9 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 MP3/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.952 |
-0.200 |
0.000 |
C2 |
0.000 |
0.957 |
0.000 |
C3 |
1.330 |
0.843 |
0.000 |
F4 |
-0.266 |
-1.417 |
0.000 |
H5 |
1.961 |
1.719 |
0.000 |
H6 |
1.812 |
-0.123 |
0.000 |
H7 |
-0.471 |
1.934 |
0.000 |
H8 |
-1.587 |
-0.189 |
0.887 |
H9 |
-1.587 |
-0.189 |
-0.887 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.4986 | 2.5091 | 1.3969 | 3.4881 | 2.7646 | 2.1871 | 1.0907 | 1.0907 |
C2 | 1.4986 | | 1.3352 | 2.3893 | 2.1035 | 2.1094 | 1.0840 | 2.1492 | 2.1492 | C3 | 2.5091 | 1.3352 | | 2.7668 | 1.0796 | 1.0792 | 2.1061 | 3.2189 | 3.2189 | F4 | 1.3969 | 2.3893 | 2.7668 | | 3.8464 | 2.4477 | 3.3569 | 2.0096 | 2.0096 | H5 | 3.4881 | 2.1035 | 1.0796 | 3.8464 | | 1.8483 | 2.4415 | 4.1248 | 4.1248 | H6 | 2.7646 | 2.1094 | 1.0792 | 2.4477 | 1.8483 | | 3.0728 | 3.5130 | 3.5130 | H7 | 2.1871 | 1.0840 | 2.1061 | 3.3569 | 2.4415 | 3.0728 | | 2.5568 | 2.5568 | H8 | 1.0907 | 2.1492 | 3.2189 | 2.0096 | 4.1248 | 3.5130 | 2.5568 | | 1.7733 | H9 | 1.0907 | 2.1492 | 3.2189 | 2.0096 | 4.1248 | 3.5130 | 2.5568 | 1.7733 | |
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