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	hartrees
Energy at 0K	-832.419210
Energy at 298.15K	-832.422952
HF Energy	-832.419210
Nuclear repulsion energy	318.530457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3071	3.47
2	A'	1520	1464	21.99
3	A'	1359	1309	20.05
4	A'	1319	1270	191.56
5	A'	1223	1178	181.19
6	A'	853	822	11.24
7	A'	757	729	28.21
8	A'	612	589	31.40
9	A'	515	496	10.22
10	A'	341	328	0.90
11	A'	176	169	2.16
12	A"	3264	3144	0.81
13	A"	1393	1341	140.11
14	A"	1149	1107	80.77
15	A"	923	889	0.52
16	A"	509	490	3.70
17	A"	335	323	1.37
18	A"	91	87	4.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.853	0.520	0.000
C2	0.645	0.452	0.000
Cl3	-1.569	-1.189	0.000
H4	-1.204	1.019	0.899
H5	-1.204	1.019	-0.899
F6	1.124	1.737	0.000
F7	1.124	-0.183	1.104
F8	1.124	-0.183	-1.104

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.4991	1.8529	1.0864	1.0864	2.3207	2.3703	2.3703
C2	1.4991		2.7557	2.1329	2.1329	1.3713	1.3604	1.3604
Cl3	1.8529	2.7557		2.4113	2.4113	3.9761	3.0794	3.0794
H4	1.0864	2.1329	2.4113		1.7971	2.5965	2.6280	3.2977
H5	1.0864	2.1329	2.4113	1.7971		2.5965	3.2977	2.6280
F6	2.3207	1.3713	3.9761	2.5965	2.5965		2.2145	2.2145
F7	2.3703	1.3604	3.0794	2.6280	3.2977	2.2145		2.2081
F8	2.3703	1.3604	3.0794	3.2977	2.6280	2.2145	2.2081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.818	C1	C2	F7	111.886
C1	C2	F8	111.886	C2	C1	Cl3	110.146
C2	C1	H4	110.147	C2	C1	H5	110.147
Cl3	C1	H4	107.354	Cl3	C1	H5	107.354
H4	C1	H5	111.613	F6	C2	F7	108.321
F6	C2	F8	108.321	F7	C2	F8	108.491

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

using model chemistry: HSEh1PBE/3-21G

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	-0.725
2	C	0.876
3	Cl	0.039
4	H	0.316
5	H	0.316
6	F	-0.280
7	F	-0.272
8	F	-0.272

	x	y	z	Total
	-1.072	1.898	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	3.669	1.045	0.000
y	1.045	5.137	0.000
z	0.000	0.000	3.164

<r²>	191.134
(<r²>)^1/2	13.825

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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