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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	-637.573497
Energy at 298.15K	-637.578430
HF Energy	-636.975452
Nuclear repulsion energy	156.743604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2987	15.79
2	A'	3099	2951	20.31
3	A'	1576	1501	0.46
4	A'	1545	1472	5.85
5	A'	1469	1399	4.90
6	A'	1333	1269	16.38
7	A'	1116	1063	27.31
8	A'	1097	1045	72.81
9	A'	813	774	42.38
10	A'	391	372	2.33
11	A'	249	237	12.37
12	A"	3202	3049	11.70
13	A"	3154	3004	21.20
14	A"	1332	1269	0.02
15	A"	1251	1191	1.06
16	A"	1110	1057	2.89
17	A"	817	778	0.39
18	A"	138	131	10.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
C2	0.991	-0.543	0.000
Cl3	-1.670	-0.036	0.000
F4	2.271	0.012	0.000
H5	0.130	1.224	0.891
H6	0.130	1.224	-0.891
H7	0.877	-1.165	0.895
H8	0.877	-1.165	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5172	1.7892	2.3471	1.0924	1.0924	2.1695	2.1695
C2	1.5172		2.7090	1.3955	2.1581	2.1581	1.0957	1.0957
Cl3	1.7892	2.7090		3.9414	2.3713	2.3713	2.9265	2.9265
F4	2.3471	1.3955	3.9414		2.6162	2.6162	2.0324	2.0324
H5	1.0924	2.1581	2.3713	2.6162		1.7822	2.5034	3.0750
H6	1.0924	2.1581	2.3713	2.6162	1.7822		3.0750	2.5034
H7	2.1695	1.0957	2.9265	2.0324	2.5034	3.0750		1.7892
H8	2.1695	1.0957	2.9265	2.0324	3.0750	2.5034	1.7892

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

using model chemistry: QCISD/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	107.311	C1	C2	H7	111.239
C1	C2	H8	111.239	C2	C1	Cl3	109.760
C2	C1	H5	110.533	C2	C1	H6	110.533
Cl3	C1	H5	108.314	Cl3	C1	H6	108.314
F4	C2	H7	108.750	F4	C2	H8	108.750
H5	C1	H6	109.328	H7	C2	H8	109.467

	hartrees
Energy at 0K	-637.572684
Energy at 298.15K	-637.577727
HF Energy	-636.974185
Nuclear repulsion energy	161.129572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3187	3035	8.54
2	A	3141	2991	28.37
3	A	3122	2973	12.99
4	A	3077	2931	28.33
5	A	1561	1486	1.12
6	A	1522	1449	9.23
7	A	1470	1399	17.85
8	A	1390	1324	28.24
9	A	1304	1242	0.56
10	A	1256	1196	1.67
11	A	1148	1093	45.61
12	A	1106	1054	27.96
13	A	1012	964	4.57
14	A	887	844	8.92
15	A	717	683	25.23
16	A	476	453	13.00
17	A	292	278	0.85
18	A	140	133	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.851	-0.295
C2	1.205	0.420	0.360
Cl3	-1.422	-0.285	0.066
F4	1.641	-0.774	-0.202
H5	-0.383	1.840	0.068
H6	0.034	0.884	-1.381
H7	1.974	1.185	0.184
H8	1.075	0.272	1.438

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5118	1.7885	2.3745	1.0943	1.0929	2.1431	2.1660
C2	1.5118		2.7350	1.3901	2.1500	2.1482	1.0987	1.0959
Cl3	1.7885	2.7350		3.1129	2.3652	2.3620	3.7017	2.9023
F4	2.3745	1.3901	3.1129		3.3172	2.5924	2.0245	2.0255
H5	1.0943	2.1500	2.3652	3.3172		1.7850	2.4490	2.5425
H6	1.0929	2.1482	2.3620	2.5924	1.7850		2.5107	3.0664
H7	2.1431	1.0987	3.7017	2.0245	2.4490	2.5107		1.7922
H8	2.1660	1.0959	2.9023	2.0255	2.5425	3.0664	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.755	C1	C2	H7	109.345
C1	C2	H8	111.330	C2	C1	Cl3	111.659
C2	C1	H5	110.146	C2	C1	H6	110.085
Cl3	C1	H5	107.820	Cl3	C1	H6	107.662
F4	C2	H7	108.301	F4	C2	H8	108.549
H5	C1	H6	109.393	H7	C2	H8	109.504

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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