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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	-637.608891
Energy at 298.15K	-637.613833
HF Energy	-636.991327
Nuclear repulsion energy	157.171757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	2994	15.99
2	A'	3169	2976	14.16
3	A'	1569	1473	0.82
4	A'	1541	1447	5.53
5	A'	1457	1368	3.88
6	A'	1339	1257	16.88
7	A'	1122	1054	14.48
8	A'	1053	989	111.40
9	A'	823	773	39.77
10	A'	392	369	2.97
11	A'	248	233	13.42
12	A"	3269	3071	8.35
13	A"	3242	3045	8.58
14	A"	1333	1252	0.03
15	A"	1240	1165	0.91
16	A"	1108	1041	2.58
17	A"	819	769	0.32
18	A"	136	128	11.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	0.970	-0.546	0.000
Cl3	-1.663	-0.023	0.000
F4	2.272	-0.014	0.000
H5	0.136	1.222	0.887
H6	0.136	1.222	-0.887
H7	0.862	-1.159	0.891
H8	0.862	-1.159	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5102	1.7796	2.3566	1.0853	1.0853	2.1616	2.1616
C2	1.5102		2.6840	1.4068	2.1464	2.1464	1.0871	1.0871
Cl3	1.7796	2.6840		3.9348	2.3605	2.3605	2.9086	2.9086
F4	2.3566	1.4068	3.9348		2.6222	2.6222	2.0233	2.0233
H5	1.0853	2.1464	2.3605	2.6222		1.7744	2.4888	3.0590
H6	1.0853	2.1464	2.3605	2.6222	1.7744		3.0590	2.4888
H7	2.1616	1.0871	2.9086	2.0233	2.4888	3.0590		1.7828
H8	2.1616	1.0871	2.9086	2.0233	3.0590	2.4888	1.7828

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

using model chemistry: MP2=FULL/6-31+G**

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	107.728	C1	C2	H7	111.625
C1	C2	H8	111.625	C2	C1	Cl3	109.072
C2	C1	H5	110.509	C2	C1	H6	110.509
Cl3	C1	H5	108.516	Cl3	C1	H6	108.516
F4	C2	H7	107.758	F4	C2	H8	107.758
H5	C1	H6	109.666	H7	C2	H8	110.161

	hartrees
Energy at 0K	-637.607930
Energy at 298.15K	-637.612987
HF Energy	-636.989713
Nuclear repulsion energy	161.422993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3049	5.80
2	A	3225	3029	13.28
3	A	3168	2975	17.43
4	A	3148	2956	21.83
5	A	1551	1457	1.39
6	A	1512	1420	9.89
7	A	1457	1368	15.73
8	A	1394	1309	33.14
9	A	1302	1223	0.67
10	A	1249	1173	0.93
11	A	1135	1066	28.05
12	A	1088	1021	55.11
13	A	1012	951	10.26
14	A	876	823	14.72
15	A	731	687	24.65
16	A	476	447	13.34
17	A	293	276	0.93
18	A	140	131	2.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.096	0.843	-0.298
C2	1.191	0.429	0.362
Cl3	-1.419	-0.287	0.066
F4	1.654	-0.767	-0.201
H5	-0.384	1.828	0.063
H6	0.032	0.877	-1.376
H7	1.954	1.187	0.188
H8	1.063	0.263	1.430

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5044	1.7770	2.3805	1.0880	1.0861	2.1352	2.1599
C2	1.5044		2.7219	1.4014	2.1275	2.1364	1.0899	1.0878
Cl3	1.7770	2.7219		3.1215	2.3544	2.3534	3.6829	2.8846
F4	2.3805	1.4014	3.1215		3.3108	2.5916	2.0154	2.0171
H5	1.0880	2.1275	2.3544	3.3108		1.7745	2.4278	2.5321
H6	1.0861	2.1364	2.3534	2.5916	1.7745		2.4975	3.0515
H7	2.1352	1.0899	3.6829	2.0154	2.4278	2.4975		1.7859
H8	2.1599	1.0878	2.8846	2.0171	2.5321	3.0515	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.969	C1	C2	H7	109.752
C1	C2	H8	111.869	C2	C1	Cl3	111.828
C2	C1	H5	109.251	C2	C1	H6	110.066
Cl3	C1	H5	108.106	Cl3	C1	H6	108.128
F4	C2	H7	107.339	F4	C2	H8	107.600
H5	C1	H6	109.411	H7	C2	H8	110.188

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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