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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	-634.176559
Energy at 298.15K	-634.181387
HF Energy	-633.822266
Nuclear repulsion energy	152.643168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3043	5.93
2	A'	3129	2988	15.81
3	A'	1627	1554	0.66
4	A'	1577	1505	6.19
5	A'	1484	1417	3.78
6	A'	1316	1256	15.76
7	A'	1071	1022	46.81
8	A'	1053	1005	4.59
9	A'	712	679	39.37
10	A'	355	339	1.72
11	A'	229	219	15.01
12	A"	3263	3115	3.39
13	A"	3182	3038	21.84
14	A"	1373	1311	0.26
15	A"	1255	1198	1.01
16	A"	1067	1019	1.53
17	A"	831	794	1.46
18	A"	131	125	11.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.046	-0.469	0.000
Cl3	-1.720	-0.169	0.000
F4	2.329	0.167	0.000
H5	0.054	1.253	0.897
H6	0.054	1.253	-0.897
H7	0.944	-1.090	0.892
H8	0.944	-1.090	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5266	1.9015	2.3769	1.0866	1.0866	2.1652	2.1652
C2	1.5266		2.7820	1.4319	2.1807	2.1807	1.0914	1.0914
Cl3	1.9015	2.7820		4.0624	2.4441	2.4441	2.9558	2.9558
F4	2.3769	1.4319	4.0624		2.6757	2.6757	2.0724	2.0724
H5	1.0866	2.1807	2.4441	2.6757		1.7947	2.5064	3.0794
H6	1.0866	2.1807	2.4441	2.6757	1.7947		3.0794	2.5064
H7	2.1652	1.0914	2.9558	2.0724	2.5064	3.0794		1.7834
H8	2.1652	1.0914	2.9558	2.0724	3.0794	2.5064	1.7834

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

using model chemistry: MP2=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	106.871	C1	C2	H7	110.487
C1	C2	H8	110.487	C2	C1	Cl3	107.990
C2	C1	H5	112.024	C2	C1	H6	112.024
Cl3	C1	H5	106.546	Cl3	C1	H6	106.546
F4	C2	H7	109.693	F4	C2	H8	109.693
H5	C1	H6	111.343	H7	C2	H8	109.570

	hartrees
Energy at 0K	-634.175729
Energy at 298.15K	-634.180661
HF Energy	-633.821111
Nuclear repulsion energy	157.242706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3107	1.64
2	A	3179	3035	10.05
3	A	3159	3017	15.25
4	A	3094	2954	21.82
5	A	1610	1537	1.17
6	A	1555	1485	8.50
7	A	1491	1424	12.57
8	A	1383	1321	24.97
9	A	1300	1241	2.12
10	A	1256	1199	1.01
11	A	1116	1066	20.34
12	A	1078	1029	20.55
13	A	982	937	4.77
14	A	867	828	2.73
15	A	628	599	23.43
16	A	450	429	14.14
17	A	280	267	1.29
18	A	120	114	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	0.909	-0.306
C2	1.239	0.419	0.371
Cl3	-1.463	-0.284	0.066
F4	1.642	-0.820	-0.206
H5	-0.341	1.879	0.073
H6	0.072	0.912	-1.389
H7	2.029	1.163	0.216
H8	1.073	0.286	1.442

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5188	1.9026	2.4066	1.0877	1.0871	2.1384	2.1586
C2	1.5188		2.8093	1.4252	2.1721	2.1684	1.0961	1.0919
Cl3	1.9026	2.8093		3.1632	2.4375	2.4299	3.7835	2.9417
F4	2.4066	1.4252	3.1632		3.3612	2.6198	2.0640	2.0648
H5	1.0877	2.1721	2.4375	3.3612		1.8009	2.4801	2.5324
H6	1.0871	2.1684	2.4299	2.6198	1.8009		2.5432	3.0671
H7	2.1384	1.0961	3.7835	2.0640	2.4801	2.5432		1.7850
H8	2.1586	1.0919	2.9417	2.0648	2.5324	3.0671	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.620	C1	C2	H7	108.647
C1	C2	H8	110.481	C2	C1	Cl3	109.879
C2	C1	H5	111.817	C2	C1	H6	111.557
Cl3	C1	H5	105.963	Cl3	C1	H6	105.460
F4	C2	H7	109.205	F4	C2	H8	109.521
H5	C1	H6	111.804	H7	C2	H8	109.343

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

using model chemistry: MP2=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-)