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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	-638.510457
Energy at 298.15K	-638.515355
HF Energy	-638.233984
Nuclear repulsion energy	157.209115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	2985	15.93
2	A'	3089	2953	16.69
3	A'	1537	1469	2.00
4	A'	1512	1445	4.29
5	A'	1431	1368	3.59
6	A'	1290	1233	8.73
7	A'	1090	1042	19.37
8	A'	1059	1012	102.92
9	A'	780	745	41.73
10	A'	385	368	2.48
11	A'	242	232	10.98
12	A"	3184	3043	8.54
13	A"	3139	3001	13.18
14	A"	1316	1258	0.01
15	A"	1230	1176	1.38
16	A"	1069	1022	1.89
17	A"	804	769	0.63
18	A"	131	125	9.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.618	0.000
C2	0.987	-0.524	0.000
Cl3	-1.665	-0.050	0.000
F4	2.268	0.012	0.000
H5	0.110	1.231	0.887
H6	0.110	1.231	-0.887
H7	0.871	-1.140	0.888
H8	0.871	-1.140	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5098	1.7937	2.3479	1.0834	1.0834	2.1535	2.1535
C2	1.5098		2.6945	1.3885	2.1532	2.1532	1.0870	1.0870
Cl3	1.7937	2.6945		3.9337	2.3612	2.3612	2.8997	2.8997
F4	2.3479	1.3885	3.9337		2.6326	2.6326	2.0170	2.0170
H5	1.0834	2.1532	2.3612	2.6326		1.7732	2.4900	3.0577
H6	1.0834	2.1532	2.3612	2.6326	1.7732		3.0577	2.4900
H7	2.1535	1.0870	2.8997	2.0170	2.4900	3.0577		1.7763
H8	2.1535	1.0870	2.8997	2.0170	3.0577	2.4900	1.7763

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

using model chemistry: B2PLYP=FULL/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	108.134	C1	C2	H7	111.005
C1	C2	H8	111.005	C2	C1	Cl3	108.999
C2	C1	H5	111.199	C2	C1	H6	111.199
Cl3	C1	H5	107.738	Cl3	C1	H6	107.738
F4	C2	H7	108.518	F4	C2	H8	108.518
H5	C1	H6	109.838	H7	C2	H8	109.584

	hartrees
Energy at 0K	-638.509570
Energy at 298.15K	-638.514576
HF Energy	-638.233026
Nuclear repulsion energy	161.119869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3028	5.63
2	A	3123	2985	23.26
3	A	3109	2971	9.94
4	A	3062	2926	27.24
5	A	1518	1451	3.08
6	A	1482	1417	8.59
7	A	1439	1375	10.56
8	A	1344	1285	26.39
9	A	1287	1230	0.58
10	A	1230	1176	3.74
11	A	1118	1069	55.24
12	A	1069	1022	31.09
13	A	985	942	6.06
14	A	863	825	10.22
15	A	686	655	28.26
16	A	469	448	12.49
17	A	287	274	0.95
18	A	132	126	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.083	0.841	-0.297
C2	1.198	0.412	0.363
Cl3	-1.434	-0.284	0.064
F4	1.670	-0.757	-0.203
H5	-0.376	1.821	0.066
H6	0.031	0.869	-1.374
H7	1.951	1.187	0.215
H8	1.054	0.243	1.428

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5030	1.7946	2.3736	1.0853	1.0841	2.1254	2.1501
C2	1.5030		2.7385	1.3821	2.1329	2.1425	1.0908	1.0876
Cl3	1.7946	2.7385		3.1511	2.3560	2.3545	3.6936	2.8854
F4	2.3736	1.3821	3.1511		3.3020	2.5892	2.0080	2.0098
H5	1.0853	2.1329	2.3560	3.3020		1.7735	2.4160	2.5276
H6	1.0841	2.1425	2.3545	2.5892	1.7735		2.5128	3.0482
H7	2.1254	1.0908	3.6936	2.0080	2.4160	2.5128		1.7798
H8	2.1501	1.0876	2.8854	2.0098	2.5276	3.0482	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.645	C1	C2	H7	109.017
C1	C2	H8	111.179	C2	C1	Cl3	111.987
C2	C1	H5	109.937	C2	C1	H6	110.781
Cl3	C1	H5	107.202	Cl3	C1	H6	107.157
F4	C2	H7	108.012	F4	C2	H8	108.352
H5	C1	H6	109.667	H7	C2	H8	109.575

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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