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	hartrees
Energy at 0K	-836.173875
Energy at 298.15K	-836.177860
HF Energy	-834.894912
Nuclear repulsion energy	324.431980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	2935	7.96
2	A'	1498	1398	24.94
3	A'	1404	1311	96.97
4	A'	1328	1240	120.35
5	A'	1230	1149	235.41
6	A'	895	835	19.00
7	A'	830	775	21.23
8	A'	661	617	26.40
9	A'	555	518	5.83
10	A'	367	343	0.43
11	A'	189	176	1.35
12	A"	3209	2997	0.11
13	A"	1360	1270	182.06
14	A"	1163	1086	77.29
15	A"	937	875	6.63
16	A"	552	516	2.09
17	A"	360	336	1.07
18	A"	104	97	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.860	0.488	0.000
C2	0.652	0.427	0.000
Cl3	-1.580	-1.129	0.000
H4	-1.183	1.018	0.889
H5	-1.183	1.018	-0.889
F6	1.129	1.675	0.000
F7	1.129	-0.189	1.075
F8	1.129	-0.189	-1.075

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5130	1.7700	1.0846	1.0846	2.3158	2.3593	2.3593
C2	1.5130		2.7211	2.1227	2.1227	1.3356	1.3274	1.3274
Cl3	1.7700	2.7211		2.3578	2.3578	3.8986	3.0618	3.0618
H4	1.0846	2.1227	2.3578		1.7784	2.5620	2.6142	3.2644
H5	1.0846	2.1227	2.3578	1.7784		2.5620	3.2644	2.6142
F6	2.3158	1.3356	3.8986	2.5620	2.5620		2.1516	2.1516
F7	2.3593	1.3274	3.0618	2.6142	3.2644	2.1516		2.1493
F8	2.3593	1.3274	3.0618	3.2644	2.6142	2.1516	2.1493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.615	C1	C2	F7	112.166
C1	C2	F8	112.166	C2	C1	Cl3	111.718
C2	C1	H4	108.484	C2	C1	H5	108.484
Cl3	C1	H4	109.004	Cl3	C1	H5	109.004
H4	C1	H5	110.139	F6	C2	F7	107.799
F6	C2	F8	107.799	F7	C2	F8	108.117

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

using model chemistry: CCD/cc-pVTZ

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

using model chemistry: CCD/cc-pVTZ

States and conformations

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