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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	-637.490962
Energy at 298.15K	-637.495962
HF Energy	-636.976320
Nuclear repulsion energy	157.628325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2983	15.27
2	A'	3196	2952	19.63
3	A'	1619	1496	0.59
4	A'	1587	1466	7.18
5	A'	1516	1400	5.44
6	A'	1374	1269	17.27
7	A'	1152	1064	93.74
8	A'	1136	1049	19.67
9	A'	842	778	48.80
10	A'	403	372	2.51
11	A'	257	238	12.97
12	A"	3297	3045	10.55
13	A"	3253	3005	20.08
14	A"	1372	1268
15	A"	1290	1192	1.54
16	A"	1140	1053	2.97
17	A"	836	772	0.39
18	A"	141	130	10.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.603	0.000
C2	0.988	-0.541	0.000
Cl3	-1.662	-0.033	0.000
F4	2.258	0.008	0.000
H5	0.129	1.218	0.885
H6	0.129	1.218	-0.885
H7	0.875	-1.159	0.888
H8	0.875	-1.159	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5120	1.7799	2.3347	1.0850	1.0850	2.1588	2.1588
C2	1.5120		2.6989	1.3829	2.1483	2.1483	1.0878	1.0878
Cl3	1.7799	2.6989		3.9201	2.3570	2.3570	2.9148	2.9148
F4	2.3347	1.3829	3.9201		2.6036	2.6036	2.0152	2.0152
H5	1.0850	2.1483	2.3570	2.6036		1.7695	2.4913	3.0577
H6	1.0850	2.1483	2.3570	2.6036	1.7695		3.0577	2.4913
H7	2.1588	1.0878	2.9148	2.0152	2.4913	3.0577		1.7761
H8	2.1588	1.0878	2.9148	2.0152	3.0577	2.4913	1.7761

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

using model chemistry: CID/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	107.429	C1	C2	H7	111.224
C1	C2	H8	111.224	C2	C1	Cl3	109.874
C2	C1	H5	110.558	C2	C1	H6	110.558
Cl3	C1	H5	108.259	Cl3	C1	H6	108.259
F4	C2	H7	108.716	F4	C2	H8	108.716
H5	C1	H6	109.270	H7	C2	H8	109.448

	hartrees
Energy at 0K	-637.490024
Energy at 298.15K	-637.495134
HF Energy	-636.975059
Nuclear repulsion energy	161.948668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3032	7.22
2	A	3240	2993	26.43
3	A	3216	2971	14.00
4	A	3174	2932	26.43
5	A	1605	1482	1.22
6	A	1564	1444	10.49
7	A	1517	1401	19.39
8	A	1432	1323	31.29
9	A	1346	1243	0.52
10	A	1295	1196	2.85
11	A	1189	1098	62.28
12	A	1140	1053	21.32
13	A	1040	961	4.60
14	A	913	843	9.14
15	A	742	685	29.61
16	A	490	453	13.89
17	A	299	276	0.88
18	A	143	132	2.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.844	-0.293
C2	1.201	0.415	0.358
Cl3	-1.418	-0.283	0.066
F4	1.638	-0.766	-0.202
H5	-0.380	1.827	0.068
H6	0.031	0.878	-1.371
H7	1.962	1.177	0.186
H8	1.074	0.264	1.428

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5067	1.7796	2.3621	1.0866	1.0855	2.1316	2.1559
C2	1.5067		2.7259	1.3777	2.1394	2.1385	1.0907	1.0880
Cl3	1.7796	2.7259		3.1053	2.3509	2.3483	3.6837	2.8919
F4	2.3621	1.3777	3.1053		3.2963	2.5790	2.0075	2.0091
H5	1.0866	2.1394	2.3509	3.2963		1.7721	2.4334	2.5305
H6	1.0855	2.1385	2.3483	2.5790	1.7721		2.4984	3.0494
H7	2.1316	1.0907	3.6837	2.0075	2.4334	2.4984		1.7788
H8	2.1559	1.0880	2.8919	2.0091	2.5305	3.0494	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.873	C1	C2	H7	109.260
C1	C2	H8	111.354	C2	C1	Cl3	111.826
C2	C1	H5	110.118	C2	C1	H6	110.111
Cl3	C1	H5	107.753	Cl3	C1	H6	107.615
F4	C2	H7	108.272	F4	C2	H8	108.565
H5	C1	H6	109.337	H7	C2	H8	109.459

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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