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	hartrees
Energy at 0K	-832.919847
Energy at 298.15K	-832.923382
HF Energy	-832.919847
Nuclear repulsion energy	315.110816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3047	6.02
2	A'	1493	1483	11.26
3	A'	1319	1311	0.27
4	A'	1215	1208	182.15
5	A'	1131	1124	181.05
6	A'	789	784	10.01
7	A'	725	720	27.90
8	A'	577	573	24.69
9	A'	486	483	6.90
10	A'	324	322	0.57
11	A'	168	167	1.77
12	A"	3126	3106	0.52
13	A"	1319	1311	91.85
14	A"	1098	1091	102.22
15	A"	905	899	4.91
16	A"	482	479	2.35
17	A"	316	314	0.88
18	A"	86	85	3.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.510	0.000
C2	0.660	0.437	0.000
Cl3	-1.604	-1.159	0.000
H4	-1.198	1.034	0.900
H5	-1.198	1.034	-0.900
F6	1.143	1.747	0.000
F7	1.143	-0.209	1.123
F8	1.143	-0.209	-1.123

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5234	1.8263	1.0948	1.0948	2.3557	2.4080	2.4080
C2	1.5234		2.7699	2.1493	2.1493	1.3958	1.3834	1.3834
Cl3	1.8263	2.7699		2.4049	2.4049	3.9986	3.1159	3.1159
H4	1.0948	2.1493	2.4049		1.8005	2.6078	2.6603	3.3351
H5	1.0948	2.1493	2.4049	1.8005		2.6078	3.3351	2.6603
F6	2.3557	1.3958	3.9986	2.6078	2.6078		2.2558	2.2558
F7	2.4080	1.3834	3.1159	2.6603	3.3351	2.2558		2.2470
F8	2.4080	1.3834	3.1159	3.3351	2.6603	2.2558	2.2470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	107.524	C1	C2	F7	111.780
C1	C2	F8	111.780	C2	C1	Cl3	111.247
C2	C1	H4	109.260	C2	C1	H5	109.260
Cl3	C1	H4	108.214	Cl3	C1	H5	108.214
H4	C1	H5	110.639	F6	C2	F7	108.524
F6	C2	F8	108.524	F7	C2	F8	108.608

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

using model chemistry: BLYP/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	-0.541
2	C	0.738
3	Cl	-0.018
4	H	0.261
5	H	0.261
6	F	-0.240
7	F	-0.231
8	F	-0.231

	x	y	z	Total
	-0.940	1.592	0.000	1.849
CHELPG
AIM
ESP

	x	y	z
x	4.193	0.973	0.000
y	0.973	5.268	0.000
z	0.000	0.000	3.632

<r²>	194.054
(<r²>)^1/2	13.930

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

using model chemistry: BLYP/3-21G*

States and conformations

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