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	hartrees
Energy at 0K	-837.139752
Energy at 298.15K	-837.143555
HF Energy	-837.139752
Nuclear repulsion energy	320.880138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2996	8.45
2	A'	1498	1435	15.31
3	A'	1373	1315	36.16
4	A'	1295	1241	165.92
5	A'	1186	1136	246.90
6	A'	856	820	17.03
7	A'	790	756	32.07
8	A'	632	605	25.89
9	A'	528	505	5.42
10	A'	351	337	0.27
11	A'	184	176	1.56
12	A"	3192	3058	0.74
13	A"	1333	1277	149.34
14	A"	1142	1094	101.06
15	A"	929	890	10.26
16	A"	525	503	1.40
17	A"	348	333	1.27
18	A"	98	94	3.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.856	0.494	0.000
C2	0.663	0.427	0.000
Cl3	-1.608	-1.133	0.000
H4	-1.184	1.027	0.893
H5	-1.184	1.027	-0.893
F6	1.143	1.692	0.000
F7	1.143	-0.197	1.088
F8	1.143	-0.197	-1.088

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5204	1.7925	1.0904	1.0904	2.3294	2.3777	2.3777
C2	1.5204		2.7550	2.1379	2.1379	1.3523	1.3425	1.3425
Cl3	1.7925	2.7550		2.3754	2.3754	3.9422	3.1019	3.1019
H4	1.0904	2.1379	2.3754		1.7852	2.5792	2.6366	3.2917
H5	1.0904	2.1379	2.3754	1.7852		2.5792	3.2917	2.6366
F6	2.3294	1.3523	3.9422	2.5792	2.5792		2.1795	2.1795
F7	2.3777	1.3425	3.1019	2.6366	3.2917	2.1795		2.1754
F8	2.3777	1.3425	3.1019	3.2917	2.6366	2.1795	2.1754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.221	C1	C2	F7	112.160
C1	C2	F8	112.160	C2	C1	Cl3	112.267
C2	C1	H4	108.832	C2	C1	H5	108.832
Cl3	C1	H4	108.502	Cl3	C1	H5	108.502
H4	C1	H5	109.889	F6	C2	F7	107.951
F6	C2	F8	107.951	F7	C2	F8	108.232

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

using model chemistry: B3LYPultrafine/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	-0.470
2	C	0.818
3	Cl	-0.032
4	H	0.222
5	H	0.222
6	F	-0.265
7	F	-0.248
8	F	-0.248

	x	y	z	Total
	-0.995	1.539	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	4.665	0.910	0.000
y	0.910	5.453	0.000
z	0.000	0.000	3.961

<r²>	189.486
(<r²>)^1/2	13.765

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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