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	hartrees
Energy at 0K	-831.083827
Energy at 298.15K	-831.087587
HF Energy	-830.489579
Nuclear repulsion energy	315.885635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3078	2.70
2	A'	1543	1500	15.92
3	A'	1377	1338	20.52
4	A'	1325	1288	193.31
5	A'	1247	1212	177.72
6	A'	844	821	6.16
7	A'	743	723	18.16
8	A'	616	599	34.77
9	A'	518	504	11.96
10	A'	340	330	1.06
11	A'	178	173	2.23
12	A"	3236	3146	0.10
13	A"	1412	1373	139.60
14	A"	1158	1126	66.51
15	A"	926	901	0.45
16	A"	517	502	5.75
17	A"	341	332	0.99
18	A"	91	89	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	0.525	0.000
C2	0.650	0.464	0.000
Cl3	-1.583	-1.214	0.000
H4	-1.214	1.022	0.901
H5	-1.214	1.022	-0.901
F6	1.134	1.752	0.000
F7	1.134	-0.173	1.109
F8	1.134	-0.173	-1.109

	C1	C2	Cl3	H4	H5	F6	F7	F8
C1		1.5120	1.8834	1.0883	1.0883	2.3419	2.3868	2.3868
C2	1.5120		2.7934	2.1447	2.1447	1.3762	1.3677	1.3677
Cl3	1.8834	2.7934		2.4390	2.4390	4.0228	3.1140	3.1140
H4	1.0883	2.1447	2.4390		1.8026	2.6192	2.6432	3.3144
H5	1.0883	2.1447	2.4390	1.8026		2.6192	3.3144	2.6432
F6	2.3419	1.3762	4.0228	2.6192	2.6192		2.2222	2.2222
F7	2.3868	1.3677	3.1140	2.6432	3.3144	2.2222		2.2184
F8	2.3868	1.3677	3.1140	3.3144	2.6432	2.2222	2.2184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.268	C1	C2	F7	111.865
C1	C2	F8	111.865	C2	C1	Cl3	110.239
C2	C1	H4	110.069	C2	C1	H5	110.069
Cl3	C1	H4	107.279	Cl3	C1	H5	107.279
H4	C1	H5	111.829	F6	C2	F7	108.163
F6	C2	F8	108.163	F7	C2	F8	108.387

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

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

using model chemistry: CCD/3-21G

States and conformations

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