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	hartrees
Energy at 0K	-836.864565
Energy at 298.15K	-836.868349
HF Energy	-836.864565
Nuclear repulsion energy	317.390656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3173	3.19
2	A'	1516	1516	23.86
3	A'	1389	1389	60.60
4	A'	1336	1336	139.79
5	A'	1218	1218	206.56
6	A'	862	862	19.83
7	A'	781	781	23.03
8	A'	615	615	37.82
9	A'	514	514	11.15
10	A'	348	348	0.86
11	A'	183	183	2.36
12	A"	3249	3249	1.57
13	A"	1367	1367	148.43
14	A"	1145	1145	88.72
15	A"	939	939	3.90
16	A"	510	510	4.11
17	A"	347	347	2.07
18	A"	93	93	4.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.860	0.509	0.000
C2	0.639	0.447	0.000
Cl3	-1.586	-1.176	0.000
H4	-1.201	1.022	0.895
H5	-1.201	1.022	-0.895
F6	1.137	1.735	0.000
F7	1.137	-0.189	1.109
F8	1.137	-0.189	-1.109

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5007	1.8344	1.0868	1.0868	2.3430	2.3886	2.3886
C2	1.5007		2.7542	2.1261	2.1261	1.3806	1.3721	1.3721
Cl3	1.8344	2.7542		2.4042	2.4042	3.9855	3.1013	3.1013
H4	1.0868	2.1261	2.4042		1.7903	2.6029	2.6420	3.3094
H5	1.0868	2.1261	2.4042	1.7903		2.6029	3.3094	2.6420
F6	2.3430	1.3806	3.9855	2.6029	2.6029		2.2208	2.2208
F7	2.3886	1.3721	3.1013	2.6420	3.3094	2.2208		2.2186
F8	2.3886	1.3721	3.1013	3.3094	2.6420	2.2208	2.2186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.748	C1	C2	F7	112.424
C1	C2	F8	112.424	C2	C1	Cl3	110.946
C2	C1	H4	109.465	C2	C1	H5	109.465
Cl3	C1	H4	108.026	Cl3	C1	H5	108.026
H4	C1	H5	110.901	F6	C2	F7	107.567
F6	C2	F8	107.567	F7	C2	F8	107.892

All results from a given calculation for CF₃CH₂Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: M06-2X/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.551
2	C	0.847
3	Cl	0.055
4	H	0.258
5	H	0.258
6	F	-0.298
7	F	-0.285
8	F	-0.285

	x	y	z	Total
	-1.737	1.753	0.000	2.468
CHELPG
AIM
ESP

	x	y	z
x	3.924	1.018	0.000
y	1.018	5.372	0.000
z	0.000	0.000	3.480

<r²>	192.862
(<r²>)^1/2	13.887

All results from a given calculation for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: M06-2X/6-31G

States and conformations

All results from a given calculation for CF₃CH₂Cl (2,2,2-Trifluoroethyl chloride)