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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-637.905170
Energy at 298.15K	-637.910105
HF Energy	-637.085541
Nuclear repulsion energy	157.509442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2943	15.25
2	A'	3095	2913	16.71
3	A'	1543	1453	1.69
4	A'	1518	1429	5.13
5	A'	1449	1363	5.01
6	A'	1302	1226	8.54
7	A'	1115	1050	87.73
8	A'	1093	1029	33.33
9	A'	806	759	38.64
10	A'	393	370	2.59
11	A'	245	231	10.66
12	A"	3192	3004	9.02
13	A"	3148	2963	13.41
14	A"	1326	1248	0.05
15	A"	1245	1172	1.70
16	A"	1079	1016	1.91
17	A"	804	757	0.33
18	A"	133	125	9.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.986	-0.528	0.000
Cl3	-1.661	-0.041	0.000
F4	2.262	-0.003	0.000
H5	0.117	1.234	0.888
H6	0.117	1.234	-0.888
H7	0.862	-1.145	0.889
H8	0.862	-1.145	-0.889

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5133	1.7872	2.3463	1.0854	1.0854	2.1558	2.1558
C2	1.5133		2.6908	1.3800	2.1558	2.1558	1.0888	1.0888
Cl3	1.7872	2.6908		3.9227	2.3602	2.3602	2.8934	2.8934
F4	2.3463	1.3800	3.9227		2.6306	2.6306	2.0134	2.0134
H5	1.0854	2.1558	2.3602	2.6306		1.7751	2.4927	3.0608
H6	1.0854	2.1558	2.3602	2.6306	1.7751		3.0608	2.4927
H7	2.1558	1.0888	2.8934	2.0134	2.4927	3.0608		1.7775
H8	2.1558	1.0888	2.8934	2.0134	3.0608	2.4927	1.7775

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.285	C1	C2	H7	110.835
C1	C2	H8	110.835	C2	C1	Cl3	108.947
C2	C1	H5	111.041	C2	C1	H6	111.041
Cl3	C1	H5	107.996	Cl3	C1	H6	107.996
F4	C2	H7	108.703	F4	C2	H8	108.703
H5	C1	H6	109.716	H7	C2	H8	109.421

	hartrees
Energy at 0K	-637.904173
Energy at 298.15K	-637.909212
HF Energy	-637.084249
Nuclear repulsion energy	161.496506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	2991	6.07
2	A	3134	2950	22.79
3	A	3115	2932	11.56
4	A	3072	2892	26.29
5	A	1527	1437	2.45
6	A	1490	1402	8.81
7	A	1456	1370	12.09
8	A	1358	1278	26.21
9	A	1300	1223	0.34
10	A	1243	1170	5.41
11	A	1150	1083	65.72
12	A	1084	1020	17.50
13	A	999	940	4.38
14	A	874	823	8.73
15	A	707	666	25.59
16	A	474	446	11.92
17	A	288	271	0.80
18	A	134	126	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.843	-0.295
C2	1.199	0.409	0.362
Cl3	-1.428	-0.284	0.064
F4	1.660	-0.756	-0.204
H5	-0.377	1.824	0.073
H6	0.029	0.878	-1.374
H7	1.955	1.182	0.214
H8	1.054	0.241	1.429

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5074	1.7879	2.3693	1.0870	1.0860	2.1310	2.1530
C2	1.5074		2.7323	1.3748	2.1370	2.1457	1.0919	1.0892
Cl3	1.7879	2.7323		3.1347	2.3550	2.3538	3.6895	2.8805
F4	2.3693	1.3748	3.1347		3.2981	2.5879	2.0050	2.0069
H5	1.0870	2.1370	2.3550	3.2981		1.7757	2.4218	2.5280
H6	1.0860	2.1457	2.3538	2.5879	1.7757		2.5146	3.0519
H7	2.1310	1.0919	3.6895	2.0050	2.4218	2.5146		1.7813
H8	2.1530	1.0892	2.8805	2.0069	2.5280	3.0519	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.491	C1	C2	H7	109.086
C1	C2	H8	110.999	C2	C1	Cl3	111.746
C2	C1	H5	109.856	C2	C1	H6	110.606
Cl3	C1	H5	107.486	Cl3	C1	H6	107.453
F4	C2	H7	108.191	F4	C2	H8	108.511
H5	C1	H6	109.607	H7	C2	H8	109.511

All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂FCH₂Cl (Ethane, 1-chloro-2-fluoro-)