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	hartrees
Energy at 0K	-836.565215
Energy at 298.15K	-836.568910
HF Energy	-836.565215
Nuclear repulsion energy	319.425251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3007	8.02
2	A'	1429	1409	15.89
3	A'	1313	1295	48.33
4	A'	1246	1229	148.89
5	A'	1139	1123	227.65
6	A'	834	823	18.63
7	A'	773	762	29.13
8	A'	613	604	22.27
9	A'	512	505	4.23
10	A'	341	337	0.28
11	A'	177	175	1.40
12	A"	3118	3075	0.51
13	A"	1282	1265	147.21
14	A"	1096	1081	94.23
15	A"	890	877	8.85
16	A"	506	499	0.84
17	A"	335	330	1.35
18	A"	95	93	2.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.857	0.495	0.000
C2	0.666	0.424	0.000
Cl3	-1.615	-1.128	0.000
H4	-1.186	1.034	0.899
H5	-1.186	1.034	-0.899
F6	1.147	1.699	0.000
F7	1.147	-0.205	1.096
F8	1.147	-0.205	-1.096

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5250	1.7913	1.0985	1.0985	2.3382	2.3889	2.3889
C2	1.5250		2.7595	2.1471	2.1471	1.3626	1.3520	1.3520
Cl3	1.7913	2.7595		2.3808	2.3808	3.9527	3.1114	3.1114
H4	1.0985	2.1471	2.3808		1.7972	2.5869	2.6491	3.3099
H5	1.0985	2.1471	2.3808	1.7972		2.5869	3.3099	2.6491
F6	2.3382	1.3626	3.9527	2.5869	2.5869		2.1971	2.1971
F7	2.3889	1.3520	3.1114	2.6491	3.3099	2.1971		2.1912
F8	2.3889	1.3520	3.1114	3.3099	2.6491	2.1971	2.1912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.014	C1	C2	F7	112.131
C1	C2	F8	112.131	C2	C1	Cl3	112.385
C2	C1	H4	108.765	C2	C1	H5	108.765
Cl3	C1	H4	108.563	Cl3	C1	H5	108.563
H4	C1	H5	109.781	F6	C2	F7	108.074
F6	C2	F8	108.074	F7	C2	F8	108.266

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

using model chemistry: PBEPBE/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	-0.430
2	C	0.724
3	Cl	-0.020
4	H	0.197
5	H	0.197
6	F	-0.234
7	F	-0.217
8	F	-0.217

	x	y	z	Total
	-0.864	1.511	0.000	1.741
CHELPG
AIM
ESP

	x	y	z
x	4.900	0.939	0.000
y	0.939	5.619	0.000
z	0.000	0.000	4.114

<r²>	190.572
(<r²>)^1/2	13.805

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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