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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	-629.881733
Energy at 298.15K	-629.886465
HF Energy	-629.748805
Nuclear repulsion energy	152.900859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3031	0.23
2	A'	3352	2979	4.99
3	A'	1708	1518	0.01
4	A'	1674	1488	1.79
5	A'	1564	1390	5.16
6	A'	1403	1247	27.32
7	A'	1256	1117	7.59
8	A'	1119	994	1.09
9	A'	913	812	20.44
10	A'	393	349	0.80
11	A'	247	219	7.15
12	A"	3533	3140	0.24
13	A"	3460	3076	5.64
14	A"	1419	1262	0.13
15	A"	1303	1158	5.62
16	A"	1141	1014	0.09
17	A"	834	741	0.11
18	A"	100	89	5.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	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		1.5765	1.8318	2.4426	1.1085	1.1085	2.2086	2.2086
C2	1.5765		2.8020	1.4025	2.2270	2.2270	1.1165	1.1165
Cl3	1.8318	2.8020		4.0583	2.4130	2.4130	2.9706	2.9706
F4	2.4426	1.4025	4.0583		2.7356	2.7356	2.0758	2.0758
H5	1.1085	2.2270	2.4130	2.7356		1.8063	2.5624	3.1345
H6	1.1085	2.2270	2.4130	2.7356	1.8063		3.1345	2.5624
H7	2.2086	1.1165	2.9706	2.0758	2.5624	3.1345		1.8045
H8	2.2086	1.1165	2.9706	2.0758	3.1345	2.5624	1.8045

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

using model chemistry: MP2=FULL/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	110.022	C1	C2	H7	108.998
C1	C2	H8	108.998	C2	C1	Cl3	110.367
C2	C1	H5	110.874	C2	C1	H6	110.874
Cl3	C1	H5	107.751	Cl3	C1	H6	107.751
F4	C2	H7	110.476	F4	C2	H8	110.476
H5	C1	H6	109.117	H7	C2	H8	107.818

	hartrees
Energy at 0K	-629.881642
Energy at 298.15K	-629.886455
HF Energy	-629.748572
Nuclear repulsion energy	157.035534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3140	0.06
2	A	3449	3066	4.93
3	A	3408	3029	0.04
4	A	3339	2968	6.38
5	A	1697	1509	0.46
6	A	1658	1473	2.06
7	A	1565	1391	18.16
8	A	1470	1307	30.26
9	A	1365	1214	0.50
10	A	1317	1170	5.75
11	A	1250	1111	4.09
12	A	1144	1017	0.15
13	A	1064	946	2.78
14	A	927	824	1.20
15	A	802	713	13.75
16	A	477	424	6.20
17	A	266	237	0.49
18	A	99	88	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.882	-0.293
C2	1.249	0.417	0.353
Cl3	-1.462	-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	1.996	1.231	0.183
H8	1.108	0.306	1.455

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5737	1.8332	2.4632	1.1084	1.1086	2.1855	2.2063
C2	1.5737		2.8194	1.4002	2.2141	2.2234	1.1183	1.1167
Cl3	1.8332	2.8194		3.2142	2.4132	2.4093	3.7843	2.9840
F4	2.4632	1.4002	3.2142		3.4042	2.7187	2.0735	2.0736
H5	1.1084	2.2141	2.4132	3.4042		1.8089	2.4855	2.5548
H6	1.1086	2.2234	2.4093	2.7187	1.8089		2.5711	3.1316
H7	2.1855	1.1183	3.7843	2.0735	2.4855	2.5711		1.8068
H8	2.2063	1.1167	2.9840	2.0736	2.5548	3.1316	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.709	C1	C2	H7	107.340
C1	C2	H8	109.000	C2	C1	Cl3	111.469
C2	C1	H5	110.066	C2	C1	H6	110.779
Cl3	C1	H5	107.679	Cl3	C1	H6	107.391
F4	C2	H7	110.335	F4	C2	H8	110.445
H5	C1	H6	109.358	H7	C2	H8	107.884

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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