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	hartrees
Energy at 0K	-837.349325
Energy at 298.15K	-837.353131
HF Energy	-837.349325
Nuclear repulsion energy	321.696897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2988	7.98
2	A'	1471	1416	14.23
3	A'	1343	1293	46.61
4	A'	1264	1217	150.35
5	A'	1134	1092	264.02
6	A'	848	817	19.22
7	A'	787	758	29.66
8	A'	633	609	24.41
9	A'	530	510	4.04
10	A'	352	339	0.32
11	A'	183	176	1.32
12	A"	3166	3048	0.07
13	A"	1286	1238	131.44
14	A"	1108	1066	128.72
15	A"	908	874	14.67
16	A"	529	509	0.98
17	A"	349	336	1.29
18	A"	94	91	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	0.489	0.000
C2	0.664	0.426	0.000
Cl3	-1.605	-1.127	0.000
H4	-1.184	1.021	0.889
H5	-1.184	1.021	-0.889
F6	1.142	1.685	0.000
F7	1.142	-0.196	1.084
F8	1.142	-0.196	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5239	1.7802	1.0860	1.0860	2.3303	2.3756	2.3756
C2	1.5239		2.7501	2.1357	2.1357	1.3466	1.3375	1.3375
Cl3	1.7802	2.7501		2.3625	2.3625	3.9311	3.0963	3.0963
H4	1.0860	2.1357	2.3625		1.7778	2.5769	2.6323	3.2835
H5	1.0860	2.1357	2.3625	1.7778		2.5769	3.2835	2.6323
F6	2.3303	1.3466	3.9311	2.5769	2.5769		2.1710	2.1710
F7	2.3756	1.3375	3.0963	2.6323	3.2835	2.1710		2.1671
F8	2.3756	1.3375	3.0963	3.2835	2.6323	2.1710	2.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.393	C1	C2	F7	112.078
C1	C2	F8	112.078	C2	C1	Cl3	112.447
C2	C1	H4	108.666	C2	C1	H5	108.666
Cl3	C1	H4	108.588	Cl3	C1	H5	108.588
H4	C1	H5	109.868	F6	C2	F7	107.962
F6	C2	F8	107.962	F7	C2	F8	108.211

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.121
2	C	0.499
3	Cl	-0.117
4	H	0.131
5	H	0.131
6	F	-0.181
7	F	-0.171
8	F	-0.171

	x	y	z	Total
	-1.388	1.335	0.000	1.926
CHELPG
AIM
ESP

	x	y	z
x	5.716	0.865	0.000
y	0.865	6.345	0.000
z	0.000	0.000	4.939

<r²>	189.154
(<r²>)^1/2	13.753

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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