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	hartrees
Energy at 0K	-837.204800
Energy at 298.15K	-837.208701
HF Energy	-837.204800
Nuclear repulsion energy	322.436274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2995	6.39
2	A'	1478	1412	18.11
3	A'	1372	1311	59.11
4	A'	1289	1231	163.54
5	A'	1167	1114	289.98
6	A'	869	830	23.63
7	A'	810	773	27.46
8	A'	647	618	26.74
9	A'	544	520	5.25
10	A'	360	344	0.39
11	A'	188	179	1.77
12	A"	3207	3063	0.00
13	A"	1313	1254	162.82
14	A"	1132	1082	132.34
15	A"	921	879	14.28
16	A"	543	519	1.44
17	A"	359	343	1.25
18	A"	96	92	3.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.855	0.490	0.000
C2	0.666	0.424	0.000
Cl3	-1.608	-1.125	0.000
H4	-1.178	1.024	0.890
H5	-1.178	1.024	-0.890
F6	1.142	1.678	0.000
F7	1.142	-0.195	1.079
F8	1.142	-0.195	-1.079

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5230	1.7819	1.0870	1.0870	2.3236	2.3714	2.3714
C2	1.5230		2.7514	2.1339	2.1339	1.3408	1.3322	1.3322
Cl3	1.7819	2.7514		2.3654	2.3654	3.9262	3.0968	3.0968
H4	1.0870	2.1339	2.3654		1.7803	2.5694	2.6276	3.2783
H5	1.0870	2.1339	2.3654	1.7803		2.5694	3.2783	2.6276
F6	2.3236	1.3408	3.9262	2.5694	2.5694		2.1616	2.1616
F7	2.3714	1.3322	3.0968	2.6276	3.2783	2.1616		2.1587
F8	2.3714	1.3322	3.0968	3.2783	2.6276	2.1616	2.1587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.289	C1	C2	F7	112.145
C1	C2	F8	112.145	C2	C1	Cl3	112.486
C2	C1	H4	108.540	C2	C1	H5	108.540
Cl3	C1	H4	108.649	Cl3	C1	H5	108.649
H4	C1	H5	109.962	F6	C2	F7	107.931
F6	C2	F8	107.931	F7	C2	F8	108.235

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

using model chemistry: wB97X-D/TZVP

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	-0.267
2	C	0.432
3	Cl	-0.075
4	H	0.184
5	H	0.184
6	F	-0.164
7	F	-0.147
8	F	-0.147

	x	y	z	Total
	-1.404	1.487	0.000	2.045
CHELPG
AIM
ESP

	x	y	z
x	5.094	0.858	0.000
y	0.858	5.906	0.000
z	0.000	0.000	4.449

<r²>	188.654
(<r²>)^1/2	13.735

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

using model chemistry: wB97X-D/TZVP

States and conformations

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