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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	-52.066158
Energy at 298.15K	-52.070920
HF Energy	-51.772412
Nuclear repulsion energy	65.456645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3026	35.95
2	A'	3120	3015	19.08
3	A'	1543	1491	1.46
4	A'	1516	1465	4.44
5	A'	1417	1369	1.28
6	A'	1321	1276	21.41
7	A'	1090	1053	8.59
8	A'	931	900	74.61
9	A'	724	700	39.87
10	A'	352	340	3.66
11	A'	230	222	18.88
12	A"	3236	3127	37.05
13	A"	3213	3105	12.35
14	A"	1309	1265	0.07
15	A"	1184	1144	1.28
16	A"	1064	1028	2.63
17	A"	824	796	1.70
18	A"	120	116	16.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.636	0.000
C2	1.028	-0.528	0.000
Cl3	-1.743	-0.107	0.000
F4	2.372	0.106	0.000
H5	0.087	1.253	0.911
H6	0.087	1.253	-0.911
H7	0.973	-1.147	0.912
H8	0.973	-1.147	-0.912

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5524	1.8949	2.4309	1.1036	1.1036	2.2270	2.2270
C2	1.5524		2.8030	1.4862	2.2104	2.2104	1.1044	1.1044
Cl3	1.8949	2.8030		4.1213	2.4552	2.4552	3.0489	3.0489
F4	2.4309	1.4862	4.1213		2.7147	2.7147	2.0881	2.0881
H5	1.1036	2.2104	2.4552	2.7147		1.8212	2.5590	3.1420
H6	1.1036	2.2104	2.4552	2.7147	1.8212		3.1420	2.5590
H7	2.2270	1.1044	3.0489	2.0881	2.5590	3.1420		1.8250
H8	2.2270	1.1044	3.0489	2.0881	3.1420	2.5590	1.8250

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

using model chemistry: MP2/CEP-31G

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	106.239	C1	C2	H7	112.824
C1	C2	H8	112.824	C2	C1	Cl3	108.389
C2	C1	H5	111.540	C2	C1	H6	111.540
Cl3	C1	H5	106.953	Cl3	C1	H6	106.953
F4	C2	H7	106.484	F4	C2	H8	106.484
H5	C1	H6	111.206	H7	C2	H8	111.426

	hartrees
Energy at 0K	-52.064232
Energy at 298.15K	-52.069109
HF Energy	-51.770353
Nuclear repulsion energy	66.513557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3102	22.08
2	A	3195	3087	24.83
3	A	3112	3007	43.80
4	A	3096	2992	31.69
5	A	1523	1471	1.53
6	A	1484	1434	7.92
7	A	1420	1372	10.90
8	A	1371	1325	31.77
9	A	1246	1204	1.30
10	A	1191	1151	0.61
11	A	1097	1060	6.67
12	A	1024	990	26.94
13	A	976	943	24.90
14	A	831	803	24.39
15	A	640	618	21.89
16	A	439	425	16.19
17	A	277	267	1.66
18	A	121	117	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.066	0.868	-0.331
C2	1.226	0.446	0.407
Cl3	-1.505	-0.292	0.068
F4	1.763	-0.783	-0.215
H5	-0.383	1.877	-0.003
H6	0.075	0.832	-1.426
H7	2.014	1.215	0.279
H8	1.061	0.211	1.474

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5471	1.8908	2.4667	1.1073	1.1045	2.1956	2.2269
C2	1.5471		2.8498	1.4783	2.1921	2.1986	1.1084	1.1047
Cl3	1.8908	2.8498		3.3168	2.4430	2.4483	3.8342	2.9691
F4	2.4667	1.4783	3.3168		3.4242	2.6316	2.0742	2.0813
H5	1.1073	2.1921	2.4430	3.4242		1.8234	2.5024	2.6535
H6	1.1045	2.1986	2.4483	2.6316	1.8234		2.6102	3.1250
H7	2.1956	1.1084	3.8342	2.0742	2.5024	2.6102		1.8283
H8	2.2269	1.1047	2.9691	2.0813	2.6535	3.1250	1.8283

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.222	C1	C2	H7	110.453
C1	C2	H8	113.178	C2	C1	Cl3	111.592
C2	C1	H5	110.252	C2	C1	H6	110.925
Cl3	C1	H5	106.188	Cl3	C1	H6	106.684
F4	C2	H7	105.732	F4	C2	H8	106.475
H5	C1	H6	111.056	H7	C2	H8	111.410

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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