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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	-634.339993
Energy at 298.15K	-634.344918
HF Energy	-633.928387
Nuclear repulsion energy	155.518789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	2987	9.49
2	A'	3160	2953	15.79
3	A'	1642	1534	0.85
4	A'	1600	1495	6.75
5	A'	1504	1406	3.93
6	A'	1369	1279	13.56
7	A'	1106	1034	54.54
8	A'	1062	992	5.67
9	A'	774	724	44.79
10	A'	376	352	1.37
11	A'	246	229	15.20
12	A"	3260	3046	6.41
13	A"	3206	2996	19.81
14	A"	1390	1299	0.36
15	A"	1278	1194	0.88
16	A"	1127	1053	2.62
17	A"	851	795	1.11
18	A"	136	127	12.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.994	-0.548	0.000
Cl3	-1.683	-0.042	0.000
F4	2.296	0.021	0.000
H5	0.124	1.225	0.889
H6	0.124	1.225	-0.889
H7	0.864	-1.161	0.890
H8	0.864	-1.161	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5294	1.8065	2.3718	1.0857	1.0857	2.1658	2.1658
C2	1.5294		2.7244	1.4208	2.1655	2.1655	1.0887	1.0887
Cl3	1.8065	2.7244		3.9797	2.3797	2.3797	2.9203	2.9203
F4	2.3718	1.4208	3.9797		2.6377	2.6377	2.0596	2.0596
H5	1.0857	2.1655	2.3797	2.6377		1.7780	2.4982	3.0667
H6	1.0857	2.1655	2.3797	2.6377	1.7780		3.0667	2.4982
H7	2.1658	1.0887	2.9203	2.0596	2.4982	3.0667		1.7795
H8	2.1658	1.0887	2.9203	2.0596	3.0667	2.4982	1.7795

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

using model chemistry: CISD/3-21G*

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	106.960	C1	C2	H7	110.503
C1	C2	H8	110.503	C2	C1	Cl3	109.231
C2	C1	H5	110.663	C2	C1	H6	110.663
Cl3	C1	H5	108.137	Cl3	C1	H6	108.137
F4	C2	H7	109.603	F4	C2	H8	109.603
H5	C1	H6	109.936	H7	C2	H8	109.627

	hartrees
Energy at 0K	-634.338799
Energy at 298.15K	-634.343816
HF Energy	-633.926893
Nuclear repulsion energy	160.126623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3037	3.49
2	A	3195	2985	26.05
3	A	3186	2977	5.14
4	A	3135	2929	22.65
5	A	1627	1520	1.28
6	A	1580	1476	8.84
7	A	1511	1412	12.87
8	A	1427	1333	20.07
9	A	1336	1248	1.42
10	A	1292	1207	0.73
11	A	1139	1065	19.33
12	A	1121	1048	29.70
13	A	1006	940	3.69
14	A	893	835	3.52
15	A	684	639	28.66
16	A	471	440	14.40
17	A	288	269	1.26
18	A	125	116	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.872	-0.302
C2	1.213	0.434	0.360
Cl3	-1.421	-0.290	0.068
F4	1.634	-0.796	-0.200
H5	-0.390	1.850	0.063
H6	0.030	0.892	-1.382
H7	1.979	1.192	0.177
H8	1.073	0.312	1.433

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5232	1.8075	2.3984	1.0867	1.0862	2.1439	2.1606
C2	1.5232		2.7474	1.4160	2.1591	2.1552	1.0921	1.0889
Cl3	1.8075	2.7474		3.1080	2.3744	2.3672	3.7097	2.9055
F4	2.3984	1.4160	3.1080		3.3412	2.6108	2.0520	2.0523
H5	1.0867	2.1591	2.3744	3.3412		1.7838	2.4611	2.5257
H6	1.0862	2.1552	2.3672	2.6108	1.7838		2.5131	3.0573
H7	2.1439	1.0921	3.7097	2.0520	2.4611	2.5131		1.7813
H8	2.1606	1.0889	2.9055	2.0523	2.5257	3.0573	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.319	C1	C2	H7	109.005
C1	C2	H8	110.511	C2	C1	Cl3	110.861
C2	C1	H5	110.529	C2	C1	H6	110.243
Cl3	C1	H5	107.632	Cl3	C1	H6	107.130
F4	C2	H7	109.119	F4	C2	H8	109.343
H5	C1	H6	110.359	H7	C2	H8	109.520

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

using model chemistry: CISD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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