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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	-637.947431
Energy at 298.15K	-637.952390
HF Energy	-637.085520
Nuclear repulsion energy	158.276112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	2997	14.54
2	A'	3129	2970	14.44
3	A'	1550	1472	2.14
4	A'	1521	1444	4.96
5	A'	1445	1372	4.63
6	A'	1299	1234	6.98
7	A'	1119	1062	39.70
8	A'	1091	1036	77.16
9	A'	821	780	34.79
10	A'	395	375	2.60
11	A'	244	232	10.48
12	A"	3212	3050	6.87
13	A"	3176	3015	10.23
14	A"	1331	1264	0.02
15	A"	1247	1184	1.26
16	A"	1082	1027	2.10
17	A"	808	768	0.54
18	A"	143	136	9.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.973	-0.529	0.000
Cl3	-1.650	-0.035	0.000
F4	2.254	-0.013	0.000
H5	0.122	1.228	0.884
H6	0.122	1.228	-0.884
H7	0.842	-1.140	0.885
H8	0.842	-1.140	-0.885

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5040	1.7747	2.3409	1.0810	1.0810	2.1415	2.1415
C2	1.5040		2.6689	1.3813	2.1429	2.1429	1.0840	1.0840
Cl3	1.7747	2.6689		3.9043	2.3487	2.3487	2.8666	2.8666
F4	2.3409	1.3813	3.9043		2.6208	2.6208	2.0121	2.0121
H5	1.0810	2.1429	2.3487	2.6208		1.7686	2.4753	3.0429
H6	1.0810	2.1429	2.3487	2.6208	1.7686		3.0429	2.4753
H7	2.1415	1.0840	2.8666	2.0121	2.4753	3.0429		1.7708
H8	2.1415	1.0840	2.8666	2.0121	3.0429	2.4753	1.7708

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

using model chemistry: MP2=FULL/cc-pVTZ

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	108.374	C1	C2	H7	110.633
C1	C2	H8	110.633	C2	C1	Cl3	108.703
C2	C1	H5	110.928	C2	C1	H6	110.928
Cl3	C1	H5	108.202	Cl3	C1	H6	108.202
F4	C2	H7	108.810	F4	C2	H8	108.810
H5	C1	H6	109.789	H7	C2	H8	109.533

	hartrees
Energy at 0K	-637.946503
Energy at 298.15K	-637.951570
HF Energy	-637.084227
Nuclear repulsion energy	162.404137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3034	4.38
2	A	3162	3002	18.26
3	A	3142	2983	10.72
4	A	3106	2949	24.62
5	A	1534	1456	3.12
6	A	1491	1416	9.19
7	A	1451	1378	10.84
8	A	1356	1288	23.32
9	A	1303	1237	0.99
10	A	1246	1183	3.76
11	A	1148	1090	58.44
12	A	1086	1031	22.77
13	A	1004	953	5.73
14	A	873	828	8.12
15	A	723	686	23.45
16	A	475	451	11.41
17	A	293	278	0.88
18	A	142	135	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.842	-0.294
C2	1.189	0.413	0.358
Cl3	-1.414	-0.284	0.064
F4	1.643	-0.759	-0.201
H5	-0.379	1.819	0.074
H6	0.028	0.879	-1.368
H7	1.944	1.180	0.201
H8	1.046	0.255	1.421

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.4977	1.7753	2.3609	1.0829	1.0818	2.1193	2.1384
C2	1.4977		2.7108	1.3762	2.1247	2.1322	1.0871	1.0846
Cl3	1.7753	2.7108		3.1047	2.3439	2.3419	3.6654	2.8600
F4	2.3609	1.3762	3.1047		3.2878	2.5798	2.0031	2.0048
H5	1.0829	2.1247	2.3439	3.2878		1.7690	2.4121	2.5073
H6	1.0818	2.1322	2.3419	2.5798	1.7690		2.4945	3.0343
H7	2.1193	1.0871	3.6654	2.0031	2.4121	2.4945		1.7755
H8	2.1384	1.0846	2.8600	2.0048	2.5073	3.0343	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.404	C1	C2	H7	109.118
C1	C2	H8	110.792	C2	C1	Cl3	111.558
C2	C1	H5	109.794	C2	C1	H6	110.463
Cl3	C1	H5	107.712	Cl3	C1	H6	107.621
F4	C2	H7	108.252	F4	C2	H8	108.543
H5	C1	H6	109.619	H7	C2	H8	109.690

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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