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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	-635.216618
Energy at 298.15K	-635.221475
HF Energy	-635.069021
Nuclear repulsion energy	155.195843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3154	9.79
2	A'	3109	3109	17.41
3	A'	1608	1608	1.02
4	A'	1568	1568	6.15
5	A'	1467	1467	3.20
6	A'	1331	1331	12.77
7	A'	1064	1064	53.66
8	A'	1046	1046	5.29
9	A'	743	743	43.42
10	A'	365	365	1.14
11	A'	235	235	14.25
12	A"	3219	3219	6.37
13	A"	3157	3157	21.91
14	A"	1362	1362	0.40
15	A"	1245	1245	0.39
16	A"	1096	1096	2.48
17	A"	837	837	1.67
18	A"	132	132	10.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	1.000	-0.539	0.000
Cl3	-1.687	-0.057	0.000
F4	2.301	0.041	0.000
H5	0.118	1.227	0.891
H6	0.118	1.227	-0.891
H7	0.867	-1.155	0.891
H8	0.867	-1.155	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5269	1.8156	2.3712	1.0873	1.0873	2.1626	2.1626
C2	1.5269		2.7294	1.4247	2.1658	2.1658	1.0909	1.0909
Cl3	1.8156	2.7294		3.9887	2.3869	2.3869	2.9189	2.9189
F4	2.3712	1.4247	3.9887		2.6393	2.6393	2.0688	2.0688
H5	1.0873	2.1658	2.3869	2.6393		1.7820	2.4966	3.0673
H6	1.0873	2.1658	2.3869	2.6393	1.7820		3.0673	2.4966
H7	2.1626	1.0909	2.9189	2.0688	2.4966	3.0673		1.7818
H8	2.1626	1.0909	2.9189	2.0688	3.0673	2.4966	1.7818

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

using model chemistry: B2PLYP=FULL/3-21G*

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	106.858	C1	C2	H7	110.289
C1	C2	H8	110.289	C2	C1	Cl3	109.184
C2	C1	H5	110.770	C2	C1	H6	110.770
Cl3	C1	H5	107.980	Cl3	C1	H6	107.980
F4	C2	H7	109.939	F4	C2	H8	109.939
H5	C1	H6	110.067	H7	C2	H8	109.495

	hartrees
Energy at 0K	-635.215661
Energy at 298.15K	-635.220612
HF Energy	-635.067962
Nuclear repulsion energy	159.922137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3209	3.73
2	A	3148	3148	21.02
3	A	3136	3136	11.77
4	A	3079	3079	25.96
5	A	1591	1591	1.70
6	A	1546	1546	9.17
7	A	1477	1477	12.09
8	A	1391	1391	20.24
9	A	1303	1303	1.82
10	A	1263	1263	0.51
11	A	1110	1110	11.73
12	A	1087	1087	36.37
13	A	981	981	4.41
14	A	872	872	2.97
15	A	660	660	28.14
16	A	460	460	13.56
17	A	281	281	1.12
18	A	120	120	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.081	0.881	-0.299
C2	1.217	0.435	0.356
Cl3	-1.420	-0.290	0.068
F4	1.624	-0.806	-0.198
H5	-0.385	1.857	0.075
H6	0.029	0.906	-1.381
H7	1.985	1.191	0.162
H8	1.079	0.328	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5205	1.8167	2.4003	1.0884	1.0878	2.1394	2.1563
C2	1.5205		2.7504	1.4183	2.1603	2.1562	1.0950	1.0913
Cl3	1.8167	2.7504		3.0995	2.3831	2.3731	3.7149	2.9140
F4	2.4003	1.4183	3.0995		3.3465	2.6216	2.0610	2.0600
H5	1.0884	2.1603	2.3831	3.3465		1.7877	2.4634	2.5144
H6	1.0878	2.1562	2.3731	2.6216	1.7877		2.5079	3.0584
H7	2.1394	1.0950	3.7149	2.0610	2.4634	2.5079		1.7832
H8	2.1563	1.0913	2.9140	2.0600	2.5144	3.0584	1.7832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.474	C1	C2	H7	108.671
C1	C2	H8	110.214	C2	C1	Cl3	110.695
C2	C1	H5	110.704	C2	C1	H6	110.411
Cl3	C1	H5	107.576	Cl3	C1	H6	106.881
F4	C2	H7	109.511	F4	C2	H8	109.653
H5	C1	H6	110.467	H7	C2	H8	109.298

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

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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