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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	-635.216629
Energy at 298.15K
HF Energy	-635.069033
Nuclear repulsion energy	155.197478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	9.77
2	A'	3109	3109	17.42
3	A'	1609	1609	1.02
4	A'	1569	1569	6.16
5	A'	1469	1469	3.18
6	A'	1333	1333	12.83
7	A'	1064	1064	53.55
8	A'	1047	1047	5.33
9	A'	743	743	43.45
10	A'	365	365	1.14
11	A'	236	236	14.25
12	A"	3219	3219	6.35
13	A"	3157	3157	21.91
14	A"	1363	1363	0.40
15	A"	1246	1246	0.39
16	A"	1097	1097	2.48
17	A"	839	839	1.68
18	A"	133	133	10.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	1.000	-0.539	0.000
Cl3	-1.687	-0.057	0.000
F4	2.301	0.041	0.000
H5	0.118	1.227	0.891
H6	0.118	1.227	-0.891
H7	0.867	-1.155	0.891
H8	0.867	-1.155	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5268	1.8156	2.3710	1.0873	1.0873	2.1626	2.1626
C2	1.5268		2.7295	1.4246	2.1658	2.1658	1.0910	1.0910
Cl3	1.8156	2.7295		3.9887	2.3869	2.3869	2.9192	2.9192
F4	2.3710	1.4246	3.9887		2.6391	2.6391	2.0688	2.0688
H5	1.0873	2.1658	2.3869	2.6391		1.7820	2.4967	3.0673
H6	1.0873	2.1658	2.3869	2.6391	1.7820		3.0673	2.4967
H7	2.1626	1.0910	2.9192	2.0688	2.4967	3.0673		1.7817
H8	2.1626	1.0910	2.9192	2.0688	3.0673	2.4967	1.7817

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

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	106.850	C1	C2	H7	110.296
C1	C2	H8	110.296	C2	C1	Cl3	109.194
C2	C1	H5	110.768	C2	C1	H6	110.768
Cl3	C1	H5	107.979	Cl3	C1	H6	107.979
F4	C2	H7	109.938	F4	C2	H8	109.938
H5	C1	H6	110.062	H7	C2	H8	109.491

	hartrees
Energy at 0K	-635.215656
Energy at 298.15K
HF Energy	-635.067959
Nuclear repulsion energy	159.902201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3209	3.68
2	A	3148	3148	21.00
3	A	3136	3136	11.71
4	A	3078	3078	25.96
5	A	1591	1591	1.71
6	A	1546	1546	9.21
7	A	1477	1477	12.10
8	A	1391	1391	20.30
9	A	1304	1304	1.81
10	A	1263	1263	0.50
11	A	1110	1110	11.78
12	A	1087	1087	36.30
13	A	982	982	4.42
14	A	873	873	2.99
15	A	659	659	28.23
16	A	459	459	13.55
17	A	281	281	1.14
18	A	120	120	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.080	0.880	-0.300
C2	1.217	0.435	0.357
Cl3	-1.421	-0.290	0.068
F4	1.626	-0.805	-0.198
H5	-0.385	1.856	0.072
H6	0.031	0.903	-1.382
H7	1.984	1.192	0.166
H8	1.077	0.326	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5203	1.8168	2.4000	1.0883	1.0878	2.1389	2.1563
C2	1.5203		2.7506	1.4184	2.1600	2.1559	1.0950	1.0913
Cl3	1.8168	2.7506		3.1022	2.3829	2.3733	3.7147	2.9125
F4	2.4000	1.4184	3.1022		3.3462	2.6194	2.0611	2.0602
H5	1.0883	2.1600	2.3829	3.3462		1.7878	2.4615	2.5156
H6	1.0878	2.1559	2.3733	2.6194	1.7878		2.5086	3.0582
H7	2.1389	1.0950	3.7147	2.0611	2.4615	2.5086		1.7833
H8	2.1563	1.0913	2.9125	2.0602	2.5156	3.0582	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.461	C1	C2	H7	108.651
C1	C2	H8	110.231	C2	C1	Cl3	110.709
C2	C1	H5	110.701	C2	C1	H6	110.404
Cl3	C1	H5	107.558	Cl3	C1	H6	106.885
F4	C2	H7	109.510	F4	C2	H8	109.665
H5	C1	H6	110.478	H7	C2	H8	109.305

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

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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