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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	-637.618573
Energy at 298.15K	-637.623546
HF Energy	-636.982689
Nuclear repulsion energy	157.432093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3207	15.44
2	A'	3167	3167	20.65
3	A'	1595	1595	0.41
4	A'	1563	1563	5.84
5	A'	1492	1492	6.35
6	A'	1349	1349	18.29
7	A'	1137	1137	87.62
8	A'	1117	1117	14.06
9	A'	831	831	38.66
10	A'	397	397	2.41
11	A'	251	251	11.80
12	A"	3278	3278	11.39
13	A"	3228	3228	21.55
14	A"	1352	1352	0.00
15	A"	1270	1270	1.46
16	A"	1118	1118	2.95
17	A"	821	821	0.20
18	A"	139	139	9.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.606	0.000
C2	0.988	-0.541	0.000
Cl3	-1.664	-0.031	0.000
F4	2.263	0.002	0.000
H5	0.131	1.218	0.884
H6	0.131	1.218	-0.884
H7	0.867	-1.158	0.887
H8	0.867	-1.158	-0.887

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5134	1.7819	2.3425	1.0836	1.0836	2.1567	2.1567
C2	1.5134		2.7006	1.3865	2.1472	2.1472	1.0874	1.0874
Cl3	1.7819	2.7006		3.9279	2.3593	2.3593	2.9100	2.9100
F4	2.3425	1.3865	3.9279		2.6090	2.6090	2.0204	2.0204
H5	1.0836	2.1472	2.3593	2.6090		1.7684	2.4881	3.0542
H6	1.0836	2.1472	2.3593	2.6090	1.7684		3.0542	2.4881
H7	2.1567	1.0874	2.9100	2.0204	2.4881	3.0542		1.7741
H8	2.1567	1.0874	2.9100	2.0204	3.0542	2.4881	1.7741

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

using model chemistry: MP3=FULL/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	107.680	C1	C2	H7	110.982
C1	C2	H8	110.982	C2	C1	Cl3	109.808
C2	C1	H5	110.445	C2	C1	H6	110.445
Cl3	C1	H5	108.365	Cl3	C1	H6	108.365
F4	C2	H7	108.908	F4	C2	H8	108.908
H5	C1	H6	109.360	H7	C2	H8	109.321

	hartrees
Energy at 0K	-637.617743
Energy at 298.15K	-637.622823
HF Energy	-636.981465
Nuclear repulsion energy	161.781234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3264	8.24
2	A	3215	3215	29.24
3	A	3194	3194	11.82
4	A	3148	3148	28.47
5	A	1579	1579	1.28
6	A	1538	1538	8.92
7	A	1492	1492	19.59
8	A	1406	1406	30.69
9	A	1324	1324	0.41
10	A	1273	1273	2.41
11	A	1171	1171	55.85
12	A	1119	1119	18.12
13	A	1022	1022	3.57
14	A	895	895	8.19
15	A	731	731	23.96
16	A	480	480	12.54
17	A	293	293	0.75
18	A	142	142	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.848	-0.293
C2	1.202	0.417	0.356
Cl3	-1.418	-0.284	0.066
F4	1.637	-0.770	-0.201
H5	-0.378	1.828	0.073
H6	0.031	0.886	-1.370
H7	1.961	1.180	0.180
H8	1.074	0.275	1.427

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5081	1.7817	2.3678	1.0853	1.0842	2.1307	2.1538
C2	1.5081		2.7280	1.3818	2.1369	2.1376	1.0901	1.0877
Cl3	1.7817	2.7280		3.1051	2.3542	2.3513	3.6845	2.8941
F4	2.3678	1.3818	3.1051		3.2992	2.5863	2.0131	2.0142
H5	1.0853	2.1369	2.3542	3.2992		1.7706	2.4297	2.5207
H6	1.0842	2.1376	2.3513	2.5863	1.7706		2.4931	3.0465
H7	2.1307	1.0901	3.6845	2.0131	2.4297	2.4931		1.7773
H8	2.1538	1.0877	2.8941	2.0142	2.5207	3.0465	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.963	C1	C2	H7	109.125
C1	C2	H8	111.109	C2	C1	Cl3	111.773
C2	C1	H5	109.900	C2	C1	H6	110.017
Cl3	C1	H5	107.924	Cl3	C1	H6	107.762
F4	C2	H7	108.484	F4	C2	H8	108.720
H5	C1	H6	109.398	H7	C2	H8	109.396

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

using model chemistry: MP3=FULL/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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