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	hartrees
Energy at 0K	-836.797309
Energy at 298.15K	-836.801190
HF Energy	-836.797309
Nuclear repulsion energy	323.109823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3001	9.16
2	A'	1460	1403	24.18
3	A'	1374	1319	81.81
4	A'	1294	1243	150.05
5	A'	1179	1132	273.02
6	A'	874	840	24.71
7	A'	810	778	29.72
8	A'	645	619	26.55
9	A'	541	519	5.83
10	A'	360	345	0.42
11	A'	185	178	1.70
12	A"	3193	3067	0.16
13	A"	1319	1267	167.71
14	A"	1137	1092	124.32
15	A"	916	879	9.61
16	A"	536	515	1.64
17	A"	351	337	1.17
18	A"	96	92	3.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.851	0.489	0.000
C2	0.659	0.419	0.000
Cl3	-1.603	-1.116	0.000
H4	-1.172	1.023	0.892
H5	-1.172	1.023	-0.892
F6	1.139	1.675	0.000
F7	1.139	-0.200	1.079
F8	1.139	-0.200	-1.079

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5113	1.7720	1.0886	1.0886	2.3158	2.3656	2.3656
C2	1.5113		2.7337	2.1244	2.1244	1.3436	1.3337	1.3337
Cl3	1.7720	2.7337		2.3573	2.3573	3.9116	3.0852	3.0852
H4	1.0886	2.1244	2.3573		1.7845	2.5608	2.6209	3.2744
H5	1.0886	2.1244	2.3573	1.7845		2.5608	3.2744	2.6209
F6	2.3158	1.3436	3.9116	2.5608	2.5608		2.1633	2.1633
F7	2.3656	1.3337	3.0852	2.6209	3.2744	2.1633		2.1590
F8	2.3656	1.3337	3.0852	3.2744	2.6209	2.1633	2.1590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.273	C1	C2	F7	112.353
C1	C2	F8	112.353	C2	C1	Cl3	112.492
C2	C1	H4	108.498	C2	C1	H5	108.498
Cl3	C1	H4	108.624	Cl3	C1	H5	108.624
H4	C1	H5	110.096	F6	C2	F7	107.801
F6	C2	F8	107.801	F7	C2	F8	108.070

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.411
2	C	0.619
3	Cl	-0.045
4	H	0.206
5	H	0.206
6	F	-0.204
7	F	-0.186
8	F	-0.186

	x	y	z	Total
	-1.186	1.506	0.000	1.916
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.968	0.000
y	0.968	5.610	0.000
z	0.000	0.000	3.884

<r²>	187.758
(<r²>)^1/2	13.702

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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