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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	-637.617915
Energy at 298.15K	-637.622861
HF Energy	-636.991528
Nuclear repulsion energy	156.943897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	2995	16.90
2	A'	3157	2975	16.12
3	A'	1573	1482	0.61
4	A'	1545	1456	5.69
5	A'	1469	1384	4.66
6	A'	1344	1266	18.18
7	A'	1121	1056	27.88
8	A'	1081	1019	98.60
9	A'	823	775	39.78
10	A'	393	371	3.07
11	A'	251	236	13.30
12	A"	3251	3064	10.96
13	A"	3220	3034	10.71
14	A"	1334	1257	0.07
15	A"	1248	1176	1.34
16	A"	1109	1045	2.43
17	A"	816	769	0.15
18	A"	133	125	11.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.612	0.000
C2	0.978	-0.545	0.000
Cl3	-1.667	-0.026	0.000
F4	2.273	-0.009	0.000
H5	0.133	1.224	0.888
H6	0.133	1.224	-0.888
H7	0.872	-1.160	0.892
H8	0.872	-1.160	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5152	1.7850	2.3565	1.0865	1.0865	2.1669	2.1669
C2	1.5152		2.6958	1.4009	2.1520	2.1520	1.0887	1.0887
Cl3	1.7850	2.6958		3.9400	2.3648	2.3648	2.9198	2.9198
F4	2.3565	1.4009	3.9400		2.6245	2.6245	2.0206	2.0206
H5	1.0865	2.1520	2.3648	2.6245		1.7756	2.4957	3.0653
H6	1.0865	2.1520	2.3648	2.6245	1.7756		3.0653	2.4957
H7	2.1669	1.0887	2.9198	2.0206	2.4957	3.0653		1.7837
H8	2.1669	1.0887	2.9198	2.0206	3.0653	2.4957	1.7837

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

using model chemistry: CCD/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	107.758	C1	C2	H7	111.597
C1	C2	H8	111.597	C2	C1	Cl3	109.268
C2	C1	H5	110.536	C2	C1	H6	110.536
Cl3	C1	H5	108.423	Cl3	C1	H6	108.423
F4	C2	H7	107.854	F4	C2	H8	107.854
H5	C1	H6	109.599	H7	C2	H8	110.010

	hartrees
Energy at 0K	-637.616882
Energy at 298.15K	-637.621939
HF Energy	-636.989918
Nuclear repulsion energy	161.117444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3045	7.69
2	A	3205	3020	16.93
3	A	3161	2979	18.41
4	A	3136	2955	22.96
5	A	1557	1467	1.05
6	A	1519	1431	9.23
7	A	1467	1383	17.31
8	A	1400	1319	33.84
9	A	1306	1231	0.55
10	A	1254	1182	1.65
11	A	1144	1078	46.58
12	A	1099	1036	39.72
13	A	1015	957	6.52
14	A	882	831	13.19
15	A	727	685	24.27
16	A	477	449	13.63
17	A	291	275	0.87
18	A	137	129	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.843	-0.298
C2	1.197	0.424	0.363
Cl3	-1.425	-0.286	0.066
F4	1.659	-0.765	-0.203
H5	-0.381	1.829	0.065
H6	0.033	0.878	-1.377
H7	1.961	1.185	0.194
H8	1.069	0.255	1.432

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5097	1.7831	2.3813	1.0888	1.0872	2.1406	2.1654
C2	1.5097		2.7327	1.3961	2.1340	2.1424	1.0914	1.0892
Cl3	1.7831	2.7327		3.1325	2.3587	2.3584	3.6940	2.8943
F4	2.3813	1.3961	3.1325		3.3115	2.5932	2.0132	2.0152
H5	1.0888	2.1340	2.3587	3.3115		1.7760	2.4328	2.5394
H6	1.0872	2.1424	2.3584	2.5932	1.7760		2.5063	3.0577
H7	2.1406	1.0914	3.6940	2.0132	2.4328	2.5063		1.7865
H8	2.1654	1.0892	2.8943	2.0152	2.5394	3.0577	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.005	C1	C2	H7	109.711
C1	C2	H8	111.833	C2	C1	Cl3	111.905
C2	C1	H5	109.345	C2	C1	H6	110.110
Cl3	C1	H5	107.976	Cl3	C1	H6	108.038
F4	C2	H7	107.431	F4	C2	H8	107.721
H5	C1	H6	109.411	H7	C2	H8	110.023

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

using model chemistry: CCD/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-)