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	hartrees
Energy at 0K	-833.008068
Energy at 298.15K	-833.011779
HF Energy	-833.008068
Nuclear repulsion energy	318.778457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3027	5.46
2	A'	1531	1473	14.46
3	A'	1372	1320	4.40
4	A'	1284	1235	195.94
5	A'	1204	1158	193.76
6	A'	833	802	11.67
7	A'	768	739	24.39
8	A'	606	583	28.04
9	A'	508	489	9.19
10	A'	341	328	0.81
11	A'	177	170	1.95
12	A"	3207	3085	0.00
13	A"	1378	1326	111.69
14	A"	1153	1109	98.09
15	A"	939	903	2.70
16	A"	504	485	3.51
17	A"	331	319	1.02
18	A"	89	86	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.859	0.500	0.000
C2	0.650	0.436	0.000
Cl3	-1.583	-1.149	0.000
H4	-1.192	1.024	0.893
H5	-1.192	1.024	-0.893
F6	1.131	1.726	0.000
F7	1.131	-0.203	1.109
F8	1.131	-0.203	-1.109

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5103	1.8012	1.0877	1.0877	2.3371	2.3840	2.3840
C2	1.5103		2.7384	2.1302	2.1302	1.3770	1.3673	1.3673
Cl3	1.8012	2.7384		2.3819	2.3819	3.9538	3.0807	3.0807
H4	1.0877	2.1302	2.3819		1.7858	2.5858	2.6361	3.3031
H5	1.0877	2.1302	2.3819	1.7858		2.5858	3.3031	2.6361
F6	2.3371	1.3770	3.9538	2.5858	2.5858		2.2253	2.2253
F7	2.3840	1.3673	3.0807	2.6361	3.3031	2.2253		2.2184
F8	2.3840	1.3673	3.0807	3.3031	2.6361	2.2253	2.2184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.994	C1	C2	F7	111.785
C1	C2	F8	111.785	C2	C1	Cl3	111.269
C2	C1	H4	109.067	C2	C1	H5	109.067
Cl3	C1	H4	108.544	Cl3	C1	H5	108.544
H4	C1	H5	110.347	F6	C2	F7	108.364
F6	C2	F8	108.364	F7	C2	F8	108.439

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

using model chemistry: B3LYP/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	-0.580
2	C	0.841
3	Cl	-0.008
4	H	0.278
5	H	0.278
6	F	-0.276
7	F	-0.267
8	F	-0.267

	x	y	z	Total
	-1.164	1.590	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	3.932	0.886	0.000
y	0.886	5.046	0.000
z	0.000	0.000	3.486

<r²>	190.351
(<r²>)^1/2	13.797

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

using model chemistry: B3LYP/3-21G*

States and conformations

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