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	hartrees
Energy at 0K	-638.709318
Energy at 298.15K	-638.714177
Nuclear repulsion energy	164.464193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3058	10.52
2	A	3133	3040	10.63
3	A	3122	3030	4.05
4	A	3051	2961	5.90
5	A	1456	1413	2.52
6	A	1452	1409	5.37
7	A	1396	1355	24.29
8	A	1345	1305	3.51
9	A	1280	1242	39.26
10	A	1123	1090	18.54
11	A	1105	1073	114.56
12	A	1021	991	25.51
13	A	888	861	65.03
14	A	664	644	73.39
15	A	471	457	8.91
16	A	367	357	1.41
17	A	321	312	2.10
18	A	239	232	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.418	0.097	0.389
C2	1.270	-1.041	-0.114
H3	0.430	0.219	1.477
F4	0.843	1.292	-0.165
Cl5	-1.329	-0.131	-0.055
H6	1.194	-1.119	-1.205
H7	2.316	-0.851	0.165
H8	0.943	-1.983	0.341

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5081	1.0952	1.3840	1.8174	2.1501	2.1332	2.1461
C2	1.5081		2.1965	2.3720	2.7548	1.0964	1.0988	1.0965
H3	1.0952	2.1965		2.0050	2.3597	3.0933	2.5340	2.5302
F4	1.3840	2.3720	2.0050		2.5996	2.6493	2.6207	3.3155
Cl5	1.8174	2.7548	2.3597	2.5996		2.9437	3.7221	2.9584
H6	2.1501	1.0964	3.0933	2.6493	2.9437		1.7910	1.7887
H7	2.1332	1.0988	2.5340	2.6207	3.7221	1.7910		1.7882
H8	2.1461	1.0965	2.5302	3.3155	2.9584	1.7887	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.284	C1	C2	H7	108.816
C1	C2	H8	109.966	C2	C1	H3	114.132
C2	C1	F4	110.134	C2	C1	Cl5	111.529
H3	C1	F4	107.375	H3	C1	Cl5	105.528
F4	C1	Cl5	107.823	H6	C2	H7	109.348
H6	C2	H8	109.318	H7	C2	H8	109.088

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: B3LYP/aug-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 CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)