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	hartrees
Energy at 0K	-836.661354
Energy at 298.15K	-836.665212
HF Energy	-836.661354
Nuclear repulsion energy	323.004942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2992	8.29
2	A'	1495	1422	20.71
3	A'	1391	1323	62.39
4	A'	1317	1253	152.36
5	A'	1214	1154	241.02
6	A'	881	838	20.63
7	A'	817	777	26.99
8	A'	643	612	25.52
9	A'	537	511	5.85
10	A'	359	341	0.36
11	A'	185	176	1.55
12	A"	3214	3057	0.28
13	A"	1355	1288	168.88
14	A"	1159	1102	90.41
15	A"	934	888	7.16
16	A"	531	505	1.57
17	A"	350	333	1.36
18	A"	99	94	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.488	0.000
C2	0.659	0.423	0.000
Cl3	-1.593	-1.122	0.000
H4	-1.180	1.025	0.892
H5	-1.180	1.025	-0.892
F6	1.134	1.681	0.000
F7	1.134	-0.198	1.082
F8	1.134	-0.198	-1.082

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5143	1.7720	1.0907	1.0907	2.3186	2.3656	2.3656
C2	1.5143		2.7314	2.1306	2.1306	1.3442	1.3352	1.3352
Cl3	1.7720	2.7314		2.3618	2.3618	3.9110	3.0764	3.0764
H4	1.0907	2.1306	2.3618		1.7832	2.5655	2.6251	3.2786
H5	1.0907	2.1306	2.3618	1.7832		2.5655	3.2786	2.6251
F6	2.3186	1.3442	3.9110	2.5655	2.5655		2.1679	2.1679
F7	2.3656	1.3352	3.0764	2.6251	3.2786	2.1679		2.1635
F8	2.3656	1.3352	3.0764	3.2786	2.6251	2.1679	2.1635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.264	C1	C2	F7	112.079
C1	C2	F8	112.079	C2	C1	Cl3	112.190
C2	C1	H4	108.650	C2	C1	H5	108.650
Cl3	C1	H4	108.835	Cl3	C1	H5	108.835
H4	C1	H5	109.656	F6	C2	F7	108.018
F6	C2	F8	108.018	F7	C2	F8	108.228

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

using model chemistry: HSEh1PBE/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	-0.546
2	C	0.829
3	Cl	-0.014
4	H	0.249
5	H	0.249
6	F	-0.267
7	F	-0.250
8	F	-0.250

	x	y	z	Total
	-0.993	1.535	0.000	1.828
CHELPG
AIM
ESP

	x	y	z
x	4.611	0.866	0.000
y	0.866	5.383	0.000
z	0.000	0.000	3.939

<r²>	187.038
(<r²>)^1/2	13.676

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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