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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	-637.232549
Energy at 298.15K	-637.237408
HF Energy	-636.897542
Nuclear repulsion energy	152.926391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	2999	8.44
2	A'	3156	2960	14.59
3	A'	1608	1508	1.61
4	A'	1575	1477	6.17
5	A'	1476	1384	1.92
6	A'	1347	1264	19.61
7	A'	1121	1052	10.78
8	A'	1032	968	63.42
9	A'	732	686	52.68
10	A'	369	346	2.96
11	A'	242	227	18.25
12	A"	3274	3071	6.44
13	A"	3217	3017	16.97
14	A"	1359	1275	0.12
15	A"	1239	1162	1.41
16	A"	1097	1029	2.19
17	A"	837	785	0.84
18	A"	125	117	15.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	1.033	-0.491	0.000
Cl3	-1.719	-0.141	0.000
F4	2.328	0.150	0.000
H5	0.067	1.237	0.895
H6	0.067	1.237	-0.895
H7	0.968	-1.111	0.895
H8	0.968	-1.111	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5195	1.8809	2.3756	1.0873	1.0873	2.1788	2.1788
C2	1.5195		2.7736	1.4456	2.1732	2.1732	1.0907	1.0907
Cl3	1.8809	2.7736		4.0571	2.4264	2.4264	2.9936	2.9936
F4	2.3756	1.4456	4.0571		2.6640	2.6640	2.0596	2.0596
H5	1.0873	2.1732	2.4264	2.6640		1.7894	2.5157	3.0875
H6	1.0873	2.1732	2.4264	2.6640	1.7894		3.0875	2.5157
H7	2.1788	1.0907	2.9936	2.0596	2.5157	3.0875		1.7904
H8	2.1788	1.0907	2.9936	2.0596	3.0875	2.5157	1.7904

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

using model chemistry: CISD/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	106.459	C1	C2	H7	112.125
C1	C2	H8	112.125	C2	C1	Cl3	108.840
C2	C1	H5	111.888	C2	C1	H6	111.888
Cl3	C1	H5	106.586	Cl3	C1	H6	106.586
F4	C2	H7	107.771	F4	C2	H8	107.771
H5	C1	H6	110.752	H7	C2	H8	110.324

	hartrees
Energy at 0K	-637.231137
Energy at 298.15K	-637.236110
HF Energy	-636.895897
Nuclear repulsion energy	156.999242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3055	3.67
2	A	3201	3001	18.08
3	A	3182	2984	8.34
4	A	3128	2934	18.01
5	A	1590	1491	1.45
6	A	1554	1457	9.33
7	A	1479	1387	11.75
8	A	1401	1314	32.31
9	A	1300	1219	0.90
10	A	1247	1169	0.97
11	A	1136	1066	13.89
12	A	1079	1012	32.42
13	A	1012	949	12.56
14	A	879	824	12.03
15	A	641	601	31.05
16	A	462	433	18.25
17	A	288	270	1.51
18	A	126	118	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.872	-0.315
C2	1.223	0.432	0.384
Cl3	-1.477	-0.284	0.066
F4	1.695	-0.793	-0.207
H5	-0.361	1.858	0.025
H6	0.072	0.855	-1.396
H7	2.007	1.182	0.240
H8	1.069	0.248	1.448

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5132	1.8793	2.4108	1.0893	1.0879	2.1482	2.1767
C2	1.5132		2.8118	1.4395	2.1609	2.1612	1.0944	1.0909
Cl3	1.8793	2.8118		3.2249	2.4156	2.4158	3.7842	2.9457
F4	2.4108	1.4395	3.2249		3.3624	2.6007	2.0488	2.0525
H5	1.0893	2.1609	2.4156	3.3624		1.7920	2.4713	2.5812
H6	1.0879	2.1612	2.4158	2.6007	1.7920		2.5547	3.0742
H7	2.1482	1.0944	3.7842	2.0488	2.4713	2.5547		1.7921
H8	2.1767	1.0909	2.9457	2.0525	2.5812	3.0742	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.443	C1	C2	H7	109.903
C1	C2	H8	112.401	C2	C1	Cl3	111.506
C2	C1	H5	111.221	C2	C1	H6	111.332
Cl3	C1	H5	105.831	Cl3	C1	H6	105.911
F4	C2	H7	107.128	F4	C2	H8	107.615
H5	C1	H6	110.785	H7	C2	H8	110.184

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

using model chemistry: CISD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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