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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	-637.600841
Energy at 298.15K	-637.605806
HF Energy	-636.982516
Nuclear repulsion energy	157.188190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2985	16.95
2	A'	3147	2950	21.07
3	A'	1589	1490	0.36
4	A'	1557	1460	5.74
5	A'	1487	1395	6.34
6	A'	1346	1262	19.00
7	A'	1131	1060	82.90
8	A'	1112	1043	17.19
9	A'	830	778	38.50
10	A'	395	370	2.40
11	A'	250	235	11.79
12	A"	3254	3051	12.96
13	A"	3207	3007	21.64
14	A"	1346	1262
15	A"	1264	1186	1.46
16	A"	1116	1046	2.87
17	A"	818	767	0.15
18	A"	139	130	9.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	0.000
C2	0.988	-0.544	0.000
Cl3	-1.667	-0.029	0.000
F4	2.267	0.000	0.000
H5	0.133	1.220	0.886
H6	0.133	1.220	-0.886
H7	0.869	-1.162	0.889
H8	0.869	-1.162	-0.889

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5156	1.7834	2.3463	1.0862	1.0862	2.1609	2.1609
C2	1.5156		2.7045	1.3895	2.1509	2.1509	1.0897	1.0897
Cl3	1.7834	2.7045		3.9338	2.3626	2.3626	2.9159	2.9159
F4	2.3463	1.3895	3.9338		2.6127	2.6127	2.0242	2.0242
H5	1.0862	2.1509	2.3626	2.6127		1.7717	2.4931	3.0603
H6	1.0862	2.1509	2.3626	2.6127	1.7717		3.0603	2.4931
H7	2.1609	1.0897	2.9159	2.0242	2.4931	3.0603		1.7779
H8	2.1609	1.0897	2.9159	2.0242	3.0603	2.4931	1.7779

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	107.651	C1	C2	H7	111.023
C1	C2	H8	111.023	C2	C1	Cl3	109.864
C2	C1	H5	110.432	C2	C1	H6	110.432
Cl3	C1	H5	108.385	Cl3	C1	H6	108.385
F4	C2	H7	108.873	F4	C2	H8	108.873
H5	C1	H6	109.289	H7	C2	H8	109.335

	hartrees
Energy at 0K	-637.599993
Energy at 298.15K	-637.605065
HF Energy	-636.981287
Nuclear repulsion energy	161.536570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3038	9.41
2	A	3194	2995	29.57
3	A	3170	2972	13.83
4	A	3127	2932	29.32
5	A	1573	1475	1.21
6	A	1533	1437	8.51
7	A	1487	1394	20.01
8	A	1404	1316	30.52
9	A	1318	1235	0.43
10	A	1268	1189	2.23
11	A	1165	1093	53.85
12	A	1116	1046	18.88
13	A	1019	956	3.50
14	A	892	836	8.50
15	A	730	685	23.50
16	A	478	448	12.45
17	A	291	273	0.72
18	A	141	133	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	0.848	-0.293
C2	1.204	0.419	0.356
Cl3	-1.419	-0.285	0.066
F4	1.640	-0.772	-0.201
H5	-0.380	1.831	0.073
H6	0.030	0.887	-1.373
H7	1.965	1.183	0.179
H8	1.077	0.277	1.429

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.7830	2.3719	1.0879	1.0867	2.1350	2.1580
C2	1.5105		2.7317	1.3847	2.1407	2.1415	1.0924	1.0899
Cl3	1.7830	2.7317		3.1092	2.3575	2.3546	3.6903	2.8997
F4	2.3719	1.3847	3.1092		3.3056	2.5916	2.0171	2.0182
H5	1.0879	2.1407	2.3575	3.3056		1.7740	2.4348	2.5256
H6	1.0867	2.1415	2.3546	2.5916	1.7740		2.4973	3.0528
H7	2.1350	1.0924	3.6903	2.0171	2.4348	2.4973		1.7809
H8	2.1580	1.0899	2.8997	2.0182	2.5256	3.0528	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.941	C1	C2	H7	109.165
C1	C2	H8	111.142	C2	C1	Cl3	111.816
C2	C1	H5	109.880	C2	C1	H6	110.014
Cl3	C1	H5	107.942	Cl3	C1	H6	107.793
F4	C2	H7	108.457	F4	C2	H8	108.697
H5	C1	H6	109.327	H7	C2	H8	109.391

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-)