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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	-637.718051
Energy at 298.15K	-637.722980
HF Energy	-636.995548
Nuclear repulsion energy	157.768283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	2985	10.24
2	A'	3121	2948	14.85
3	A'	1552	1466	1.33
4	A'	1518	1434	5.37
5	A'	1448	1368	5.77
6	A'	1296	1224	9.10
7	A'	1117	1055	91.28
8	A'	1098	1037	10.86
9	A'	820	775	37.63
10	A'	391	369	2.11
11	A'	242	228	9.99
12	A"	3238	3058	3.44
13	A"	3187	3010	14.73
14	A"	1322	1249	0.02
15	A"	1244	1175	1.31
16	A"	1082	1022	2.06
17	A"	802	758	0.63
18	A"	137	130	8.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.985	-0.535	0.000
Cl3	-1.656	-0.036	0.000
F4	2.255	-0.005	0.000
H5	0.122	1.232	0.889
H6	0.122	1.232	-0.889
H7	0.852	-1.153	0.890
H8	0.852	-1.153	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5154	1.7802	2.3393	1.0882	1.0882	2.1568	2.1568
C2	1.5154		2.6879	1.3761	2.1580	2.1580	1.0919	1.0919
Cl3	1.7802	2.6879		3.9114	2.3581	2.3581	2.8867	2.8867
F4	2.3393	1.3761	3.9114		2.6214	2.6214	2.0195	2.0195
H5	1.0882	2.1580	2.3581	2.6214		1.7787	2.4946	3.0641
H6	1.0882	2.1580	2.3581	2.6214	1.7787		3.0641	2.4946
H7	2.1568	1.0919	2.8867	2.0195	2.4946	3.0641		1.7798
H8	2.1568	1.0919	2.8867	2.0195	3.0641	2.4946	1.7798

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

using model chemistry: MP2/6-31G(2df,p)

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	107.907	C1	C2	H7	110.578
C1	C2	H8	110.578	C2	C1	Cl3	109.029
C2	C1	H5	110.897	C2	C1	H6	110.897
Cl3	C1	H5	108.153	Cl3	C1	H6	108.153
F4	C2	H7	109.284	F4	C2	H8	109.284
H5	C1	H6	109.626	H7	C2	H8	109.182

	hartrees
Energy at 0K	-637.717777
Energy at 298.15K	-637.722817
HF Energy	-636.994550
Nuclear repulsion energy	162.358298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3046	2.09
2	A	3172	2996	19.48
3	A	3149	2974	7.15
4	A	3099	2927	24.17
5	A	1536	1451	2.47
6	A	1490	1408	8.49
7	A	1453	1373	12.91
8	A	1354	1279	25.69
9	A	1297	1225	0.65
10	A	1244	1175	4.22
11	A	1153	1089	57.58
12	A	1088	1028	12.45
13	A	996	941	4.71
14	A	875	826	5.64
15	A	725	685	24.18
16	A	472	446	10.83
17	A	287	271	0.84
18	A	138	130	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.860	-0.288
C2	1.204	0.411	0.352
Cl3	-1.405	-0.284	0.066
F4	1.611	-0.775	-0.202
H5	-0.381	1.837	0.094
H6	0.021	0.907	-1.370
H7	1.974	1.169	0.172
H8	1.075	0.275	1.428

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5093	1.7808	2.3586	1.0896	1.0889	2.1340	2.1533
C2	1.5093		2.7153	1.3705	2.1477	2.1473	1.0951	1.0922
Cl3	1.7808	2.7153		3.0674	2.3561	2.3487	3.6796	2.8845
F4	2.3586	1.3705	3.0674		3.2980	2.5923	2.0121	2.0118
H5	1.0896	2.1477	2.3561	3.2980		1.7807	2.4488	2.5177
H6	1.0889	2.1473	2.3487	2.5923	1.7807		2.5018	3.0562
H7	2.1340	1.0951	3.6796	2.0121	2.4488	2.5018		1.7842
H8	2.1533	1.0922	2.8845	2.0118	2.5177	3.0562	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.875	C1	C2	H7	109.010
C1	C2	H8	110.704	C2	C1	Cl3	110.966
C2	C1	H5	110.416	C2	C1	H6	110.431
Cl3	C1	H5	107.895	Cl3	C1	H6	107.397
F4	C2	H7	108.879	F4	C2	H8	109.026
H5	C1	H6	109.651	H7	C2	H8	109.318

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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