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	hartrees
Energy at 0K	-837.328655
Energy at 298.15K	-837.332427
HF Energy	-837.328655
Nuclear repulsion energy	321.716908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3001	8.63
2	A'	1476	1429	13.72
3	A'	1335	1292	53.47
4	A'	1260	1220	142.54
5	A'	1132	1096	260.22
6	A'	843	817	19.78
7	A'	785	760	30.15
8	A'	626	606	24.57
9	A'	523	506	4.28
10	A'	346	335	0.36
11	A'	176	170	1.39
12	A"	3164	3064	0.27
13	A"	1284	1244	135.76
14	A"	1102	1067	119.26
15	A"	907	878	15.42
16	A"	520	503	1.17
17	A"	340	329	1.08
18	A"	93	90	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.492	0.000
C2	0.662	0.426	0.000
Cl3	-1.597	-1.128	0.000
H4	-1.190	1.021	0.891
H5	-1.190	1.021	-0.891
F6	1.138	1.687	0.000
F7	1.138	-0.197	1.085
F8	1.138	-0.197	-1.085

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5238	1.7801	1.0872	1.0872	2.3287	2.3763	2.3763
C2	1.5238		2.7422	2.1391	2.1391	1.3480	1.3388	1.3388
Cl3	1.7801	2.7422		2.3619	2.3619	3.9254	3.0863	3.0863
H4	1.0872	2.1391	2.3619		1.7827	2.5801	2.6342	3.2874
H5	1.0872	2.1391	2.3619	1.7827		2.5801	3.2874	2.6342
F6	2.3287	1.3480	3.9254	2.5801	2.5801		2.1744	2.1744
F7	2.3763	1.3388	3.0863	2.6342	3.2874	2.1744		2.1697
F8	2.3763	1.3388	3.0863	3.2874	2.6342	2.1744	2.1697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.211	C1	C2	F7	112.059
C1	C2	F8	112.059	C2	C1	Cl3	111.962
C2	C1	H4	108.869	C2	C1	H5	108.869
Cl3	C1	H4	108.496	Cl3	C1	H5	108.496
H4	C1	H5	110.140	F6	C2	F7	108.057
F6	C2	F8	108.057	F7	C2	F8	108.250

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.107
2	C	0.478
3	Cl	-0.136
4	H	0.119
5	H	0.119
6	F	-0.165
7	F	-0.153
8	F	-0.153

	x	y	z	Total
	-1.248	1.408	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	5.554	0.903	0.000
y	0.903	6.250	0.000
z	0.000	0.000	4.712

<r²>	188.502
(<r²>)^1/2	13.730

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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