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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	-637.920583
Energy at 298.15K	-637.925522
HF Energy	-637.088848
Nuclear repulsion energy	157.552255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	2993	13.75
2	A'	3098	2965	13.83
3	A'	1548	1482	2.65
4	A'	1526	1461	5.19
5	A'	1449	1386	4.82
6	A'	1310	1253	7.46
7	A'	1115	1067	82.48
8	A'	1092	1045	47.45
9	A'	812	777	38.60
10	A'	393	376	2.74
11	A'	247	236	10.90
12	A"	3194	3057	5.48
13	A"	3153	3017	9.85
14	A"	1327	1270	0.03
15	A"	1244	1190	1.65
16	A"	1084	1038	1.41
17	A"	806	771	0.46
18	A"	131	125	9.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.981	-0.530	0.000
Cl3	-1.659	-0.038	0.000
F4	2.262	-0.010	0.000
H5	0.116	1.235	0.889
H6	0.116	1.235	-0.889
H7	0.859	-1.146	0.890
H8	0.859	-1.146	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5136	1.7849	2.3483	1.0858	1.0858	2.1578	2.1578
C2	1.5136		2.6854	1.3822	2.1574	2.1574	1.0892	1.0892
Cl3	1.7849	2.6854		3.9204	2.3577	2.3577	2.8910	2.8910
F4	2.3483	1.3822	3.9204		2.6348	2.6348	2.0130	2.0130
H5	1.0858	2.1574	2.3577	2.6348		1.7773	2.4943	3.0635
H6	1.0858	2.1574	2.3577	2.6348	1.7773		3.0635	2.4943
H7	2.1578	1.0892	2.8910	2.0130	2.4943	3.0635		1.7799
H8	2.1578	1.0892	2.8910	2.0130	3.0635	2.4943	1.7799

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

using model chemistry: CCD/aug-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	108.290	C1	C2	H7	110.951
C1	C2	H8	110.951	C2	C1	Cl3	108.731
C2	C1	H5	111.124	C2	C1	H6	111.124
Cl3	C1	H5	107.944	Cl3	C1	H6	107.944
F4	C2	H7	108.493	F4	C2	H8	108.493
H5	C1	H6	109.859	H7	C2	H8	109.586

	hartrees
Energy at 0K	-637.919657
Energy at 298.15K
HF Energy	-637.087636
Nuclear repulsion energy	161.514376

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.842	-0.297
C2	1.196	0.410	0.365
Cl3	-1.426	-0.284	0.065
F4	1.661	-0.754	-0.205
H5	-0.381	1.823	0.069
H6	0.028	0.873	-1.377
H7	1.954	1.182	0.219
H8	1.050	0.234	1.430

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5075	1.7857	2.3699	1.0874	1.0865	2.1341	2.1554
C2	1.5075		2.7294	1.3774	2.1373	2.1472	1.0921	1.0896
Cl3	1.7857	2.7294		3.1351	2.3524	2.3515	3.6885	2.8751
F4	2.3699	1.3774	3.1351		3.2995	2.5861	2.0042	2.0064
H5	1.0874	2.1373	2.3524	3.2995		1.7778	2.4258	2.5339
H6	1.0865	2.1472	2.3515	2.5861	1.7778		2.5209	3.0544
H7	2.1341	1.0921	3.6885	2.0042	2.4258	2.5209		1.7840
H8	2.1554	1.0896	2.8751	2.0064	2.5339	3.0544	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.382	C1	C2	H7	109.316
C1	C2	H8	111.159	C2	C1	Cl3	111.667
C2	C1	H5	109.847	C2	C1	H6	110.692
Cl3	C1	H5	107.415	Cl3	C1	H6	107.398
F4	C2	H7	107.944	F4	C2	H8	108.270
H5	C1	H6	109.732	H7	C2	H8	109.706

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

using model chemistry: CCD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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