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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	-637.567868
Energy at 298.15K	-637.572817
HF Energy	-636.975629
Nuclear repulsion energy	156.952670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2978	14.95
2	A'	3110	2944	18.88
3	A'	1580	1496	0.67
4	A'	1549	1466	6.05
5	A'	1477	1398	5.31
6	A'	1340	1268	15.30
7	A'	1125	1065	71.52
8	A'	1111	1052	28.90
9	A'	827	783	39.84
10	A'	394	373	2.46
11	A'	251	237	12.30
12	A"	3212	3040	10.65
13	A"	3167	2997	19.79
14	A"	1338	1266	0.01
15	A"	1257	1190	1.17
16	A"	1114	1054	2.95
17	A"	818	775	0.43
18	A"	138	131	10.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	0.000
C2	0.989	-0.545	0.000
Cl3	-1.668	-0.031	0.000
F4	2.268	0.005	0.000
H5	0.133	1.224	0.890
H6	0.133	1.224	-0.890
H7	0.873	-1.167	0.894
H8	0.873	-1.167	-0.894

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5169	1.7854	2.3459	1.0919	1.0919	2.1683	2.1683
C2	1.5169		2.7065	1.3918	2.1568	2.1568	1.0951	1.0951
Cl3	1.7854	2.7065		3.9361	2.3686	2.3686	2.9236	2.9236
F4	2.3459	1.3918	3.9361		2.6143	2.6143	2.0290	2.0290
H5	1.0919	2.1568	2.3686	2.6143		1.7806	2.5022	3.0731
H6	1.0919	2.1568	2.3686	2.6143	1.7806		3.0731	2.5022
H7	2.1683	1.0951	2.9236	2.0290	2.5022	3.0731		1.7877
H8	2.1683	1.0951	2.9236	2.0290	3.0731	2.5022	1.7877

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

using model chemistry: CCD/6-31G*

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	107.438	C1	C2	H7	111.201
C1	C2	H8	111.201	C2	C1	Cl3	109.821
C2	C1	H5	110.470	C2	C1	H6	110.470
Cl3	C1	H5	108.394	Cl3	C1	H6	108.394
F4	C2	H7	108.758	F4	C2	H8	108.758
H5	C1	H6	109.238	H7	C2	H8	109.407

	hartrees
Energy at 0K	-637.567040
Energy at 298.15K	-637.572099
HF Energy	-636.974362
Nuclear repulsion energy	161.306703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3027	7.53
2	A	3154	2985	26.23
3	A	3133	2965	12.14
4	A	3089	2924	26.53
5	A	1565	1482	1.36
6	A	1526	1444	9.53
7	A	1476	1397	17.89
8	A	1398	1323	26.91
9	A	1311	1240	0.60
10	A	1262	1195	2.13
11	A	1160	1098	53.17
12	A	1114	1054	21.12
13	A	1018	964	4.07
14	A	892	844	8.11
15	A	728	689	23.63
16	A	479	453	12.98
17	A	293	277	0.87
18	A	140	133	2.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.848	-0.295
C2	1.204	0.419	0.359
Cl3	-1.421	-0.285	0.066
F4	1.641	-0.771	-0.203
H5	-0.383	1.838	0.067
H6	0.034	0.882	-1.380
H7	1.971	1.185	0.186
H8	1.074	0.269	1.437

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5114	1.7851	2.3723	1.0938	1.0925	2.1424	2.1651
C2	1.5114		2.7327	1.3868	2.1487	2.1467	1.0980	1.0953
Cl3	1.7851	2.7327		3.1123	2.3627	2.3597	3.6983	2.8998
F4	2.3723	1.3868	3.1123		3.3134	2.5895	2.0212	2.0223
H5	1.0938	2.1487	2.3627	3.3134		1.7833	2.4458	2.5419
H6	1.0925	2.1467	2.3597	2.5895	1.7833		2.5094	3.0645
H7	2.1424	1.0980	3.6983	2.0212	2.4458	2.5094		1.7907
H8	2.1651	1.0953	2.8998	2.0223	2.5419	3.0645	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.800	C1	C2	H7	109.353
C1	C2	H8	111.318	C2	C1	Cl3	111.720
C2	C1	H5	110.097	C2	C1	H6	110.017
Cl3	C1	H5	107.887	Cl3	C1	H6	107.733
F4	C2	H7	108.300	F4	C2	H8	108.556
H5	C1	H6	109.312	H7	C2	H8	109.458

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

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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