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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	-637.660407
Energy at 298.15K	-637.665374
HF Energy	-637.045559
Nuclear repulsion energy	157.356260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2989	19.02
2	A'	3122	2967	17.40
3	A'	1563	1485	1.60
4	A'	1529	1453	5.70
5	A'	1469	1396	4.48
6	A'	1342	1275	14.90
7	A'	1114	1059	23.57
8	A'	1088	1034	88.30
9	A'	823	783	41.00
10	A'	395	375	2.95
11	A'	249	237	11.79
12	A"	3221	3061	13.19
13	A"	3188	3030	13.83
14	A"	1345	1279	0.26
15	A"	1261	1199	0.71
16	A"	1113	1058	5.21
17	A"	819	778	0.74
18	A"	144	137	10.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.613	0.000
C2	0.981	-0.540	0.000
Cl3	-1.662	-0.029	0.000
F4	2.265	-0.011	0.000
H5	0.131	1.227	0.890
H6	0.131	1.227	-0.890
H7	0.861	-1.156	0.893
H8	0.861	-1.156	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5142	1.7816	2.3491	1.0890	1.0890	2.1610	2.1610
C2	1.5142		2.6922	1.3880	2.1534	2.1534	1.0916	1.0916
Cl3	1.7816	2.6922		3.9266	2.3627	2.3627	2.9042	2.9042
F4	2.3491	1.3880	3.9266		2.6225	2.6225	2.0195	2.0195
H5	1.0890	2.1534	2.3627	2.6225		1.7805	2.4925	3.0646
H6	1.0890	2.1534	2.3627	2.6225	1.7805		3.0646	2.4925
H7	2.1610	1.0916	2.9042	2.0195	2.4925	3.0646		1.7855
H8	2.1610	1.0916	2.9042	2.0195	3.0646	2.4925	1.7855

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

using model chemistry: MP2/6-311G*

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	107.999	C1	C2	H7	111.022
C1	C2	H8	111.022	C2	C1	Cl3	109.275
C2	C1	H5	110.560	C2	C1	H6	110.560
Cl3	C1	H5	108.362	Cl3	C1	H6	108.362
F4	C2	H7	108.482	F4	C2	H8	108.482
H5	C1	H6	109.661	H7	C2	H8	109.747

	hartrees
Energy at 0K	-637.659563
Energy at 298.15K	-637.664637
HF Energy	-637.044303
Nuclear repulsion energy	161.432328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3044	7.67
2	A	3172	3015	21.55
3	A	3130	2974	17.26
4	A	3099	2945	27.13
5	A	1547	1470	2.53
6	A	1502	1427	10.76
7	A	1470	1397	13.59
8	A	1392	1322	29.88
9	A	1316	1250	0.91
10	A	1261	1198	0.81
11	A	1145	1088	47.55
12	A	1105	1050	40.08
13	A	1010	960	6.02
14	A	880	836	9.48
15	A	724	688	26.14
16	A	479	455	12.31
17	A	297	282	1.02
18	A	144	137	2.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.842	-0.296
C2	1.195	0.414	0.363
Cl3	-1.425	-0.285	0.065
F4	1.661	-0.758	-0.203
H5	-0.383	1.829	0.067
H6	0.033	0.872	-1.378
H7	1.953	1.189	0.206
H8	1.054	0.245	1.432

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5081	1.7819	2.3747	1.0911	1.0898	2.1343	2.1579
C2	1.5081		2.7282	1.3823	2.1399	2.1426	1.0949	1.0921
Cl3	1.7819	2.7282		3.1328	2.3568	2.3549	3.6881	2.8803
F4	2.3747	1.3823	3.1328		3.3075	2.5853	2.0107	2.0123
H5	1.0911	2.1399	2.3568	3.3075		1.7824	2.4258	2.5372
H6	1.0898	2.1426	2.3549	2.5853	1.7824		2.5090	3.0551
H7	2.1343	1.0949	3.6881	2.0107	2.4258	2.5090		1.7898
H8	2.1579	1.0921	2.8803	2.0123	2.5372	3.0551	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.408	C1	C2	H7	109.127
C1	C2	H8	111.172	C2	C1	Cl3	111.770
C2	C1	H5	109.788	C2	C1	H6	110.077
Cl3	C1	H5	107.795	Cl3	C1	H6	107.724
F4	C2	H7	107.965	F4	C2	H8	108.255
H5	C1	H6	109.624	H7	C2	H8	109.855

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

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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