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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	-637.609753
Energy at 298.15K	-637.614762
HF Energy	-637.046180
Nuclear repulsion energy	157.809079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	2968	20.10
2	A'	3182	2944	20.79
3	A'	1600	1481	1.39
4	A'	1569	1452	7.22
5	A'	1513	1400	5.08
6	A'	1375	1272	16.90
7	A'	1145	1060	102.58
8	A'	1127	1043	27.68
9	A'	835	772	51.10
10	A'	404	374	3.09
11	A'	256	237	12.57
12	A"	3276	3031	15.98
13	A"	3238	2996	17.05
14	A"	1378	1275	0.50
15	A"	1296	1199	1.34
16	A"	1136	1051	4.92
17	A"	833	770	0.50
18	A"	141	131	11.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.610	0.000
C2	0.989	-0.533	0.000
Cl3	-1.660	-0.036	0.000
F4	2.255	0.001	0.000
H5	0.121	1.223	0.885
H6	0.121	1.223	-0.885
H7	0.876	-1.150	0.888
H8	0.876	-1.150	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5117	1.7818	2.3361	1.0836	1.0836	2.1572	2.1572
C2	1.5117		2.6949	1.3750	2.1497	2.1497	1.0867	1.0867
Cl3	1.7818	2.6949		3.9157	2.3548	2.3548	2.9087	2.9087
F4	2.3361	1.3750	3.9157		2.6135	2.6135	2.0038	2.0038
H5	1.0836	2.1497	2.3548	2.6135		1.7707	2.4899	3.0569
H6	1.0836	2.1497	2.3548	2.6135	1.7707		3.0569	2.4899
H7	2.1572	1.0867	2.9087	2.0038	2.4899	3.0569		1.7760
H8	2.1572	1.0867	2.9087	2.0038	3.0569	2.4899	1.7760

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

using model chemistry: CISD/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	107.954	C1	C2	H7	111.184
C1	C2	H8	111.184	C2	C1	Cl3	109.549
C2	C1	H5	110.769	C2	C1	H6	110.769
Cl3	C1	H5	108.045	Cl3	C1	H6	108.045
F4	C2	H7	108.411	F4	C2	H8	108.411
H5	C1	H6	109.581	H7	C2	H8	109.602

	hartrees
Energy at 0K	-637.608791
Energy at 298.15K	-637.613908
HF Energy	-637.044911
Nuclear repulsion energy	161.826948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3018	10.22
2	A	3225	2984	26.74
3	A	3196	2957	19.01
4	A	3160	2924	28.11
5	A	1585	1467	2.16
6	A	1543	1428	12.24
7	A	1513	1400	15.24
8	A	1428	1321	34.95
9	A	1352	1251	0.55
10	A	1294	1198	2.07
11	A	1183	1095	71.77
12	A	1133	1049	28.03
13	A	1033	956	5.53
14	A	904	837	10.56
15	A	732	677	32.72
16	A	490	453	13.59
17	A	301	278	1.01
18	A	143	132	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.838	-0.294
C2	1.198	0.407	0.362
Cl3	-1.427	-0.282	0.064
F4	1.659	-0.752	-0.204
H5	-0.377	1.819	0.068
H6	0.032	0.868	-1.371
H7	1.952	1.179	0.210
H8	1.060	0.235	1.427

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5058	1.7821	2.3633	1.0853	1.0842	2.1285	2.1540
C2	1.5058		2.7299	1.3702	2.1357	2.1388	1.0897	1.0869
Cl3	1.7821	2.7299		3.1327	2.3490	2.3477	3.6842	2.8827
F4	2.3633	1.3702	3.1327		3.2910	2.5754	1.9961	1.9983
H5	1.0853	2.1357	2.3490	3.2910		1.7722	2.4201	2.5341
H6	1.0842	2.1388	2.3477	2.5754	1.7722		2.5062	3.0469
H7	2.1285	1.0897	3.6842	1.9961	2.4201	2.5062		1.7793
H8	2.1540	1.0869	2.8827	1.9983	2.5341	3.0469	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.430	C1	C2	H7	109.129
C1	C2	H8	111.333	C2	C1	Cl3	111.986
C2	C1	H5	109.960	C2	C1	H6	110.279
Cl3	C1	H5	107.515	Cl3	C1	H6	107.472
F4	C2	H7	107.940	F4	C2	H8	108.281
H5	C1	H6	109.544	H7	C2	H8	109.661

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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