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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	-629.880759
Energy at 298.15K	-629.885491
HF Energy	-629.748779
Nuclear repulsion energy	152.884788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	2972	0.23
2	A'	3351	2922	4.98
3	A'	1708	1489	0.01
4	A'	1674	1459	1.79
5	A'	1564	1364	5.18
6	A'	1402	1223	27.34
7	A'	1256	1095	7.61
8	A'	1118	975	1.10
9	A'	913	796	20.46
10	A'	393	343	0.80
11	A'	247	215	7.16
12	A"	3532	3080	0.24
13	A"	3459	3016	5.64
14	A"	1419	1237	0.14
15	A"	1302	1136	5.62
16	A"	1141	995	0.09
17	A"	834	727	0.11
18	A"	100	87	5.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.636	0.000
C2	1.029	-0.559	0.000
Cl3	-1.717	-0.002	0.000
F4	2.341	-0.063	0.000
H5	0.126	1.266	0.903
H6	0.126	1.266	-0.903
H7	0.851	-1.192	0.902
H8	0.851	-1.192	-0.902

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5768	1.8320	2.4429	1.1086	1.1086	2.2089	2.2089
C2	1.5768		2.8023	1.4025	2.2274	2.2274	1.1166	1.1166
Cl3	1.8320	2.8023		4.0587	2.4132	2.4132	2.9708	2.9708
F4	2.4429	1.4025	4.0587		2.7360	2.7360	2.0759	2.0759
H5	1.1086	2.2274	2.4132	2.7360		1.8065	2.5627	3.1349
H6	1.1086	2.2274	2.4132	2.7360	1.8065		3.1349	2.5627
H7	2.2089	1.1166	2.9708	2.0759	2.5627	3.1349		1.8047
H8	2.2089	1.1166	2.9708	2.0759	3.1349	2.5627	1.8047

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

using model chemistry: MP2/STO-3G

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	110.019	C1	C2	H7	108.994
C1	C2	H8	108.994	C2	C1	Cl3	110.356
C2	C1	H5	110.878	C2	C1	H6	110.878
Cl3	C1	H5	107.747	Cl3	C1	H6	107.747
F4	C2	H7	110.478	F4	C2	H8	110.478
H5	C1	H6	109.128	H7	C2	H8	107.824

	hartrees
Energy at 0K	-629.880666
Energy at 298.15K	-629.885479
HF Energy	-629.748545
Nuclear repulsion energy	157.018695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3079	0.06
2	A	3448	3007	4.93
3	A	3407	2971	0.04
4	A	3338	2911	6.38
5	A	1697	1480	0.47
6	A	1657	1445	2.06
7	A	1564	1364	18.20
8	A	1470	1281	30.27
9	A	1365	1190	0.50
10	A	1316	1148	5.75
11	A	1249	1089	4.09
12	A	1144	997	0.15
13	A	1064	928	2.78
14	A	927	808	1.20
15	A	802	699	13.77
16	A	477	416	6.20
17	A	266	232	0.49
18	A	99	86	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.883	-0.293
C2	1.249	0.417	0.353
Cl3	-1.463	-0.300	0.066
F4	1.703	-0.784	-0.205
H5	-0.405	1.869	0.116
H6	-0.015	0.955	-1.395
H7	1.997	1.231	0.183
H8	1.108	0.305	1.456

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5741	1.8335	2.4634	1.1085	1.1086	2.1858	2.2066
C2	1.5741		2.8198	1.4002	2.2144	2.2238	1.1184	1.1168
Cl3	1.8335	2.8198		3.2145	2.4134	2.4095	3.7847	2.9842
F4	2.4634	1.4002	3.2145		3.4046	2.7190	2.0736	2.0737
H5	1.1085	2.2144	2.4134	3.4046		1.8091	2.4859	2.5552
H6	1.1086	2.2238	2.4095	2.7190	1.8091		2.5716	3.1320
H7	2.1858	1.1184	3.7847	2.0736	2.4859	2.5716		1.8070
H8	2.2066	1.1168	2.9842	2.0737	2.5552	3.1320	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.706	C1	C2	H7	107.337
C1	C2	H8	108.997	C2	C1	Cl3	111.461
C2	C1	H5	110.068	C2	C1	H6	110.783
Cl3	C1	H5	107.673	Cl3	C1	H6	107.386
F4	C2	H7	110.336	F4	C2	H8	110.447
H5	C1	H6	109.370	H7	C2	H8	107.891

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

using model chemistry: MP2/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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