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	hartrees
Energy at 0K	-837.048704
Energy at 298.15K	-837.052577
HF Energy	-837.048704
Nuclear repulsion energy	321.845656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	2992	6.48
2	A'	1482	1412	19.13
3	A'	1381	1315	58.49
4	A'	1292	1231	145.79
5	A'	1175	1119	285.92
6	A'	871	829	27.84
7	A'	811	772	24.64
8	A'	639	608	26.95
9	A'	534	508	5.40
10	A'	358	341	0.43
11	A'	186	177	1.62
12	A"	3215	3062	0.07
13	A"	1316	1254	163.03
14	A"	1140	1086	126.82
15	A"	924	880	12.73
16	A"	530	505	1.53
17	A"	353	337	1.49
18	A"	97	93	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.858	0.489	0.000
C2	0.665	0.423	0.000
Cl3	-1.609	-1.123	0.000
H4	-1.182	1.025	0.892
H5	-1.182	1.025	-0.892
F6	1.144	1.681	0.000
F7	1.144	-0.198	1.083
F8	1.144	-0.198	-1.083

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5245	1.7785	1.0899	1.0899	2.3295	2.3774	2.3774
C2	1.5245		2.7498	2.1376	2.1376	1.3458	1.3372	1.3372
Cl3	1.7785	2.7498		2.3644	2.3644	3.9291	3.0991	3.0991
H4	1.0899	2.1376	2.3644		1.7848	2.5759	2.6344	3.2872
H5	1.0899	2.1376	2.3644	1.7848		2.5759	3.2872	2.6344
F6	2.3295	1.3458	3.9291	2.5759	2.5759		2.1690	2.1690
F7	2.3774	1.3372	3.0991	2.6344	3.2872	2.1690		2.1657
F8	2.3774	1.3372	3.0991	3.2872	2.6344	2.1690	2.1657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.346	C1	C2	F7	112.195
C1	C2	F8	112.195	C2	C1	Cl3	112.490
C2	C1	H4	108.555	C2	C1	H5	108.555
Cl3	C1	H4	108.647	Cl3	C1	H5	108.647
H4	C1	H5	109.932	F6	C2	F7	107.888
F6	C2	F8	107.888	F7	C2	F8	108.156

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.466
2	C	0.809
3	Cl	0.046
4	H	0.237
5	H	0.237
6	F	-0.302
7	F	-0.280
8	F	-0.280

	x	y	z	Total
	-1.438	1.490	0.000	2.070
CHELPG
AIM
ESP

	x	y	z
x	5.587	0.846	0.000
y	0.846	6.163	0.000
z	0.000	0.000	4.904

<r²>	189.189
(<r²>)^1/2	13.755

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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