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	hartrees
Energy at 0K	-826.262674
Energy at 298.15K	-826.265647
HF Energy	-826.262674
Nuclear repulsion energy	307.353842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	2981	0.60
2	A'	1546	1413	2.81
3	A'	1330	1215	11.78
4	A'	1239	1132	96.10
5	A'	1108	1012	117.48
6	A'	846	773	19.05
7	A'	775	708	11.13
8	A'	553	506	14.80
9	A'	459	420	3.67
10	A'	301	275	0.05
11	A'	142	130	1.72
12	A"	3393	3100	0.12
13	A"	1336	1221	113.16
14	A"	1135	1037	19.57
15	A"	882	806	1.35
16	A"	454	415	1.12
17	A"	295	269	1.13
18	A"	42	39	2.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.918	0.512	0.000
C2	0.705	0.449	0.000
Cl3	-1.654	-1.179	0.000
H4	-1.277	1.038	0.911
H5	-1.277	1.038	-0.911
F6	1.184	1.779	0.000
F7	1.184	-0.211	1.145
F8	1.184	-0.211	-1.145

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.6239	1.8442	1.1120	1.1120	2.4544	2.5002	2.5002
C2	1.6239		2.8661	2.2595	2.2595	1.4142	1.4059	1.4059
Cl3	1.8442	2.8661		2.4269	2.4269	4.0997	3.2098	3.2098
H4	1.1120	2.2595	2.4269		1.8224	2.7267	2.7697	3.4417
H5	1.1120	2.2595	2.4269	1.8224		2.7267	3.4417	2.7697
F6	2.4544	1.4142	4.0997	2.7267	2.7267		2.2965	2.2965
F7	2.5002	1.4059	3.2098	2.7697	3.4417	2.2965		2.2905
F8	2.5002	1.4059	3.2098	3.4417	2.7697	2.2965	2.2905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.579	C1	C2	F7	111.018
C1	C2	F8	111.018	C2	C1	Cl3	111.308
C2	C1	H4	109.941	C2	C1	H5	109.941
Cl3	C1	H4	107.773	Cl3	C1	H5	107.773
H4	C1	H5	110.054	F6	C2	F7	109.039
F6	C2	F8	109.039	F7	C2	F8	109.097

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

using model chemistry: PBEPBE/STO-3G

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	-0.142
2	C	0.247
3	Cl	-0.144
4	H	0.117
5	H	0.117
6	F	-0.069
7	F	-0.063
8	F	-0.063

	x	y	z	Total
	0.300	1.918	0.000	1.942
CHELPG
AIM
ESP

	x	y	z
x	2.636	0.827	0.000
y	0.827	3.457	0.000
z	0.000	0.000	2.107

<r²>	201.266
(<r²>)^1/2	14.187

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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