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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	-637.680652
Energy at 298.15K	-637.685551
HF Energy	-637.009323
Nuclear repulsion energy	156.261255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3110	2996
2	A'	3079	2966
3	A'	1514	1458
4	A'	1491	1436
5	A'	1424	1372
6	A'	1275	1228
7	A'	1101	1060
8	A'	1074	1035
9	A'	792	763
10	A'	385	371
11	A'	242	233
12	A"	3182	3065
13	A"	3139	3023
14	A"	1297	1249
15	A"	1219	1175
16	A"	1059	1020
17	A"	793	764
18	A"	137	132

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.996	-0.535	0.000
Cl3	-1.674	-0.040	0.000
F4	2.277	0.004	0.000
H5	0.125	1.242	0.899
H6	0.125	1.242	-0.899
H7	0.868	-1.162	0.901
H8	0.868	-1.162	-0.901

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5232	1.7983	2.3579	1.1016	1.1016	2.1748	2.1748
C2	1.5232		2.7150	1.3901	2.1735	2.1735	1.1046	1.1046
Cl3	1.7983	2.7150		3.9508	2.3848	2.3848	2.9205	2.9205
F4	2.3579	1.3901	3.9508		2.6399	2.6399	2.0386	2.0386
H5	1.1016	2.1735	2.3848	2.6399		1.7980	2.5155	3.0931
H6	1.1016	2.1735	2.3848	2.6399	1.7980		3.0931	2.5155
H7	2.1748	1.1046	2.9205	2.0386	2.5155	3.0931		1.8018
H8	2.1748	1.1046	2.9205	2.0386	3.0931	2.5155	1.8018

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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	107.977	C1	C2	H7	110.700
C1	C2	H8	110.700	C2	C1	Cl3	109.371
C2	C1	H5	110.769	C2	C1	H6	110.769
Cl3	C1	H5	108.238	Cl3	C1	H6	108.238
F4	C2	H7	109.068	F4	C2	H8	109.068
H5	C1	H6	109.381	H7	C2	H8	109.286

	hartrees
Energy at 0K	-637.679608
Energy at 298.15K	-637.684606
HF Energy	-637.007921
Nuclear repulsion energy	160.361783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3170	3053
2	A	3124	3009
3	A	3099	2985
4	A	3056	2943
5	A	1498	1442
6	A	1461	1407
7	A	1430	1378
8	A	1333	1284
9	A	1274	1227
10	A	1218	1173
11	A	1133	1091
12	A	1066	1026
13	A	983	947
14	A	859	827
15	A	695	670
16	A	465	447
17	A	286	275
18	A	134	130

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.853	-0.294
C2	1.210	0.412	0.360
Cl3	-1.433	-0.286	0.065
F4	1.659	-0.769	-0.204
H5	-0.379	1.848	0.080
H6	0.031	0.892	-1.390
H7	1.976	1.195	0.198
H8	1.069	0.259	1.446

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5181	1.7994	2.3849	1.1030	1.1021	2.1488	2.1716
C2	1.5181		2.7497	1.3843	2.1597	2.1637	1.1077	1.1050
Cl3	1.7994	2.7497		3.1416	2.3802	2.3766	3.7198	2.9091
F4	2.3849	1.3843	3.1416		3.3294	2.6107	2.0300	2.0314
H5	1.1030	2.1597	2.3802	3.3294		1.8006	2.4470	2.5467
H6	1.1021	2.1637	2.3766	2.6107	1.8006		2.5288	3.0846
H7	2.1488	1.1077	3.7198	2.0300	2.4470	2.5288		1.8048
H8	2.1716	1.1050	2.9091	2.0314	2.5467	3.0846	1.8048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.427	C1	C2	H7	108.834
C1	C2	H8	110.782	C2	C1	Cl3	111.683
C2	C1	H5	109.961	C2	C1	H6	110.323
Cl3	C1	H5	107.765	Cl3	C1	H6	107.545
F4	C2	H7	108.590	F4	C2	H8	108.863
H5	C1	H6	109.485	H7	C2	H8	109.306

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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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