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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	-637.765409
Energy at 298.15K	-637.770380
HF Energy	-637.045609
Nuclear repulsion energy	157.482002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	2981	18.86
2	A'	3125	2960	17.31
3	A'	1563	1481	1.69
4	A'	1529	1449	5.84
5	A'	1470	1392	4.46
6	A'	1343	1272	14.56
7	A'	1118	1058	23.93
8	A'	1091	1033	87.86
9	A'	826	783	40.36
10	A'	396	375	2.98
11	A'	250	236	11.70
12	A"	3224	3053	12.85
13	A"	3191	3022	13.78
14	A"	1347	1276	0.27
15	A"	1263	1196	0.69
16	A"	1113	1054	5.26
17	A"	820	776	0.78
18	A"	144	137	10.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	0.980	-0.539	0.000
Cl3	-1.661	-0.028	0.000
F4	2.263	-0.011	0.000
H5	0.131	1.226	0.890
H6	0.131	1.226	-0.890
H7	0.860	-1.155	0.892
H8	0.860	-1.155	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5124	1.7801	2.3474	1.0886	1.0886	2.1591	2.1591
C2	1.5124		2.6898	1.3869	2.1514	2.1514	1.0912	1.0912
Cl3	1.7801	2.6898		3.9236	2.3612	2.3612	2.9015	2.9015
F4	2.3474	1.3869	3.9236		2.6209	2.6209	2.0183	2.0183
H5	1.0886	2.1514	2.3612	2.6209		1.7795	2.4906	3.0624
H6	1.0886	2.1514	2.3612	2.6209	1.7795		3.0624	2.4906
H7	2.1591	1.0912	2.9015	2.0183	2.4906	3.0624		1.7845
H8	2.1591	1.0912	2.9015	2.0183	3.0624	2.4906	1.7845

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

using model chemistry: MP2=FULL/6-311G*

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	108.048	C1	C2	H7	111.014
C1	C2	H8	111.014	C2	C1	Cl3	109.294
C2	C1	H5	110.557	C2	C1	H6	110.557
Cl3	C1	H5	108.367	Cl3	C1	H6	108.367
F4	C2	H7	108.484	F4	C2	H8	108.484
H5	C1	H6	109.639	H7	C2	H8	109.712

	hartrees
Energy at 0K	-637.764599
Energy at 298.15K	-637.769678
HF Energy	-637.044352
Nuclear repulsion energy	161.579913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3037	7.44
2	A	3175	3007	21.40
3	A	3133	2967	17.02
4	A	3102	2938	27.00
5	A	1547	1466	2.65
6	A	1502	1423	11.06
7	A	1471	1393	13.33
8	A	1393	1319	29.57
9	A	1317	1248	0.94
10	A	1263	1196	0.82
11	A	1147	1087	48.21
12	A	1106	1047	39.27
13	A	1013	959	6.23
14	A	881	834	9.27
15	A	727	688	25.65
16	A	480	454	12.22
17	A	298	282	1.03
18	A	145	137	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.841	-0.295
C2	1.194	0.414	0.362
Cl3	-1.423	-0.285	0.065
F4	1.658	-0.758	-0.203
H5	-0.383	1.828	0.067
H6	0.034	0.871	-1.377
H7	1.952	1.188	0.206
H8	1.053	0.245	1.432

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5063	1.7804	2.3723	1.0907	1.0894	2.1328	2.1559
C2	1.5063		2.7253	1.3813	2.1382	2.1405	1.0944	1.0917
Cl3	1.7804	2.7253		3.1289	2.3554	2.3533	3.6852	2.8774
F4	2.3723	1.3813	3.1289		3.3050	2.5830	2.0096	2.0111
H5	1.0907	2.1382	2.3554	3.3050		1.7816	2.4245	2.5351
H6	1.0894	2.1405	2.3533	2.5830	1.7816		2.5072	3.0529
H7	2.1328	1.0944	3.6852	2.0096	2.4245	2.5072		1.7889
H8	2.1559	1.0917	2.8774	2.0111	2.5351	3.0529	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.405	C1	C2	H7	109.157
C1	C2	H8	111.163	C2	C1	Cl3	111.758
C2	C1	H5	109.805	C2	C1	H6	110.069
Cl3	C1	H5	107.813	Cl3	C1	H6	107.726
F4	C2	H7	107.971	F4	C2	H8	108.255
H5	C1	H6	109.607	H7	C2	H8	109.830

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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