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	hartrees
Energy at 0K	-835.745808
Energy at 298.15K	-835.749716
HF Energy	-834.749750
Nuclear repulsion energy	321.864194

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3007	8.86
2	A'	1475	1415	30.11
3	A'	1392	1335	103.03
4	A'	1314	1261	128.38
5	A'	1213	1164	244.34
6	A'	876	841	24.50
7	A'	814	781	20.64
8	A'	648	622	28.00
9	A'	544	522	6.67
10	A'	361	346	0.49
11	A'	187	179	1.62
12	A"	3205	3075	0.85
13	A"	1345	1290	194.39
14	A"	1144	1098	83.00
15	A"	924	887	8.24
16	A"	541	519	2.73
17	A"	352	337	0.76
18	A"	100	96	2.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.862	0.491	0.000
C2	0.657	0.429	0.000
Cl3	-1.593	-1.135	0.000
H4	-1.190	1.031	0.901
H5	-1.190	1.031	-0.901
F6	1.136	1.688	0.000
F7	1.136	-0.193	1.084
F8	1.136	-0.193	-1.084

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5204	1.7831	1.1000	1.1000	2.3296	2.3747	2.3747
C2	1.5204		2.7398	2.1410	2.1410	1.3477	1.3391	1.3391
Cl3	1.7831	2.7398		2.3808	2.3808	3.9268	3.0838	3.0838
H4	1.1000	2.1410	2.3808		1.8014	2.5793	2.6352	3.2941
H5	1.1000	2.1410	2.3808	1.8014		2.5793	3.2941	2.6352
F6	2.3296	1.3477	3.9268	2.5793	2.5793		2.1719	2.1719
F7	2.3747	1.3391	3.0838	2.6352	3.2941	2.1719		2.1689
F8	2.3747	1.3391	3.0838	3.2941	2.6352	2.1719	2.1689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.485	C1	C2	F7	112.140
C1	C2	F8	112.140	C2	C1	Cl3	111.821
C2	C1	H4	108.514	C2	C1	H5	108.514
Cl3	C1	H4	109.023	Cl3	C1	H5	109.023
H4	C1	H5	109.932	F6	C2	F7	107.875
F6	C2	F8	107.875	F7	C2	F8	108.155

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

using model chemistry: QCISD/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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All results from a given calculation for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

using model chemistry: QCISD/cc-pVDZ

States and conformations

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