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	hartrees
Energy at 0K	-836.663943
Energy at 298.15K	-836.667809
HF Energy	-836.663943
Nuclear repulsion energy	323.025384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2993	8.01
2	A'	1478	1410	23.69
3	A'	1382	1319	76.67
4	A'	1312	1252	142.99
5	A'	1210	1155	232.90
6	A'	880	840	20.12
7	A'	816	778	27.28
8	A'	643	614	25.57
9	A'	537	513	5.87
10	A'	358	342	0.37
11	A'	185	176	1.55
12	A"	3208	3062	0.17
13	A"	1349	1287	175.78
14	A"	1150	1097	83.27
15	A"	927	884	6.38
16	A"	531	506	1.56
17	A"	350	334	1.39
18	A"	98	94	3.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.854	0.488	0.000
C2	0.658	0.423	0.000
Cl3	-1.594	-1.122	0.000
H4	-1.180	1.025	0.892
H5	-1.180	1.025	-0.892
F6	1.134	1.680	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		1.5138	1.7719	1.0902	1.0902	2.3184	2.3654	2.3654
C2	1.5138		2.7311	2.1294	2.1294	1.3442	1.3353	1.3353
Cl3	1.7719	2.7311		2.3611	2.3611	3.9109	3.0764	3.0764
H4	1.0902	2.1294	2.3611		1.7831	2.5649	2.6240	3.2776
H5	1.0902	2.1294	2.3611	1.7831		2.5649	3.2776	2.6240
F6	2.3184	1.3442	3.9109	2.5649	2.5649		2.1679	2.1679
F7	2.3654	1.3353	3.0764	2.6240	3.2776	2.1679		2.1633
F8	2.3654	1.3353	3.0764	3.2776	2.6240	2.1679	2.1633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.280	C1	C2	F7	112.090
C1	C2	F8	112.090	C2	C1	Cl3	112.208
C2	C1	H4	108.622	C2	C1	H5	108.622
Cl3	C1	H4	108.820	Cl3	C1	H5	108.820
H4	C1	H5	109.728	F6	C2	F7	108.012
F6	C2	F8	108.012	F7	C2	F8	108.203

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	-0.457
2	C	0.820
3	Cl	-0.016
4	H	0.210
5	H	0.210
6	F	-0.267
7	F	-0.250
8	F	-0.250

	x	y	z	Total
	-1.005	1.534	0.000	1.833
CHELPG
AIM
ESP

	x	y	z
x	4.636	0.867	0.000
y	0.867	5.405	0.000
z	0.000	0.000	3.959

<r²>	187.014
(<r²>)^1/2	13.675

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)