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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	-638.428809
Energy at 298.15K	-638.433716
HF Energy	-638.197393
Nuclear repulsion energy	156.736725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	20.83
2	A'	3101	3101	20.79
3	A'	1552	1552	1.55
4	A'	1523	1523	4.95
5	A'	1454	1454	4.02
6	A'	1324	1324	16.95
7	A'	1093	1093	11.87
8	A'	1061	1061	107.92
9	A'	780	780	49.23
10	A'	385	385	2.73
11	A'	244	244	12.20
12	A"	3200	3200	15.25
13	A"	3158	3158	17.85
14	A"	1332	1332	0.23
15	A"	1247	1247	0.83
16	A"	1094	1094	5.01
17	A"	813	813	0.83
18	A"	136	136	10.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.611	0.000
C2	0.996	-0.529	0.000
Cl3	-1.673	-0.051	0.000
F4	2.272	0.024	0.000
H5	0.114	1.227	0.889
H6	0.114	1.227	-0.889
H7	0.889	-1.147	0.892
H8	0.889	-1.147	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5138	1.7989	2.3471	1.0869	1.0869	2.1623	2.1623
C2	1.5138		2.7110	1.3910	2.1564	2.1564	1.0902	1.0902
Cl3	1.7989	2.7110		3.9458	2.3691	2.3691	2.9251	2.9251
F4	2.3471	1.3910	3.9458		2.6262	2.6262	2.0201	2.0201
H5	1.0869	2.1564	2.3691	2.6262		1.7770	2.4969	3.0666
H6	1.0869	2.1564	2.3691	2.6262	1.7770		3.0666	2.4969
H7	2.1623	1.0902	2.9251	2.0201	2.4969	3.0666		1.7834
H8	2.1623	1.0902	2.9251	2.0201	3.0666	2.4969	1.7834

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

using model chemistry: B2PLYP=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	107.733	C1	C2	H7	111.231
C1	C2	H8	111.231	C2	C1	Cl3	109.548
C2	C1	H5	110.961	C2	C1	H6	110.961
Cl3	C1	H5	107.800	Cl3	C1	H6	107.800
F4	C2	H7	108.397	F4	C2	H8	108.397
H5	C1	H6	109.665	H7	C2	H8	109.747

	hartrees
Energy at 0K	-638.428012
Energy at 298.15K	-638.433027
HF Energy	-638.196499
Nuclear repulsion energy	160.698268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3184	9.77
2	A	3140	3140	27.98
3	A	3117	3117	16.18
4	A	3073	3073	30.77
5	A	1534	1534	2.56
6	A	1495	1495	10.35
7	A	1457	1457	13.63
8	A	1373	1373	34.89
9	A	1303	1303	0.59
10	A	1248	1248	1.02
11	A	1122	1122	43.38
12	A	1085	1085	49.41
13	A	992	992	6.71
14	A	869	869	10.91
15	A	686	686	32.41
16	A	471	471	13.22
17	A	291	291	1.06
18	A	137	137	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.842	-0.296
C2	1.203	0.412	0.364
Cl3	-1.439	-0.284	0.064
F4	1.673	-0.759	-0.203
H5	-0.377	1.827	0.062
H6	0.035	0.866	-1.377
H7	1.958	1.189	0.210
H8	1.063	0.243	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5072	1.7995	2.3776	1.0889	1.0876	2.1306	2.1591
C2	1.5072		2.7481	1.3841	2.1421	2.1456	1.0941	1.0908
Cl3	1.7995	2.7481		3.1597	2.3629	2.3607	3.7052	2.9003
F4	2.3776	1.3841	3.1597		3.3109	2.5893	2.0110	2.0130
H5	1.0889	2.1421	2.3629	3.3109		1.7788	2.4255	2.5427
H6	1.0876	2.1456	2.3607	2.5893	1.7788		2.5146	3.0569
H7	2.1306	1.0941	3.7052	2.0110	2.4255	2.5146		1.7860
H8	2.1591	1.0908	2.9003	2.0130	2.5427	3.0569	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.568	C1	C2	H7	108.945
C1	C2	H8	111.407	C2	C1	Cl3	112.117
C2	C1	H5	110.155	C2	C1	H6	110.514
Cl3	C1	H5	107.205	Cl3	C1	H6	107.116
F4	C2	H7	107.914	F4	C2	H8	108.274
H5	C1	H6	109.622	H7	C2	H8	109.666

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

using model chemistry: B2PLYP=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-)