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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	-637.653224
Energy at 298.15K	-637.658144
HF Energy	-637.009503
Nuclear repulsion energy	156.401302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2960	16.75
2	A'	3094	2931	22.52
3	A'	1523	1443	0.48
4	A'	1501	1422	5.31
5	A'	1437	1362	6.97
6	A'	1288	1220	13.46
7	A'	1112	1054	67.71
8	A'	1089	1031	44.76
9	A'	803	761	39.63
10	A'	388	368	2.37
11	A'	245	232	10.91
12	A"	3194	3026	13.59
13	A"	3152	2985	20.16
14	A"	1307	1238	0.07
15	A"	1229	1165	1.77
16	A"	1069	1012	2.49
17	A"	799	757	0.21
18	A"	136	129	9.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.996	-0.536	0.000
Cl3	-1.673	-0.038	0.000
F4	2.275	0.001	0.000
H5	0.125	1.241	0.898
H6	0.125	1.241	-0.898
H7	0.868	-1.162	0.900
H8	0.868	-1.162	-0.900

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5230	1.7963	2.3566	1.1009	1.1009	2.1740	2.1740
C2	1.5230		2.7148	1.3867	2.1728	2.1728	1.1040	1.1040
Cl3	1.7963	2.7148		3.9477	2.3819	2.3819	2.9203	2.9203
F4	2.3566	1.3867	3.9477		2.6393	2.6393	2.0350	2.0350
H5	1.1009	2.1728	2.3819	2.6393		1.7965	2.5149	3.0916
H6	1.1009	2.1728	2.3819	2.6393	1.7965		3.0916	2.5149
H7	2.1740	1.1040	2.9203	2.0350	2.5149	3.0916		1.8000
H8	2.1740	1.1040	2.9203	2.0350	3.0916	2.5149	1.8000

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

using model chemistry: CCSD/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	108.085	C1	C2	H7	110.690
C1	C2	H8	110.690	C2	C1	Cl3	109.474
C2	C1	H5	110.775	C2	C1	H6	110.775
Cl3	C1	H5	108.192	Cl3	C1	H6	108.192
F4	C2	H7	109.056	F4	C2	H8	109.056
H5	C1	H6	109.358	H7	C2	H8	109.225

	hartrees
Energy at 0K	-637.652180
Energy at 298.15K	-637.657201
HF Energy	-637.008102
Nuclear repulsion energy	160.507973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3015	8.99
2	A	3137	2972	29.76
3	A	3114	2950	14.96
4	A	3071	2909	30.75
5	A	1507	1428	1.99
6	A	1471	1394	10.69
7	A	1443	1367	16.34
8	A	1346	1275	30.21
9	A	1286	1218	0.26
10	A	1229	1164	4.21
11	A	1147	1087	60.40
12	A	1076	1020	18.55
13	A	993	940	4.92
14	A	867	822	9.50
15	A	705	668	25.76
16	A	469	444	11.69
17	A	287	272	0.76
18	A	135	128	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.851	-0.294
C2	1.209	0.411	0.360
Cl3	-1.433	-0.286	0.065
F4	1.659	-0.767	-0.204
H5	-0.380	1.845	0.081
H6	0.030	0.891	-1.388
H7	1.975	1.194	0.198
H8	1.070	0.257	1.444

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5176	1.7971	2.3825	1.1022	1.1014	2.1479	2.1710
C2	1.5176		2.7484	1.3813	2.1585	2.1629	1.1069	1.1043
Cl3	1.7971	2.7484		3.1408	2.3770	2.3740	3.7175	2.9084
F4	2.3825	1.3813	3.1408		3.3258	2.6089	2.0267	2.0281
H5	1.1022	2.1585	2.3770	3.3258		1.7991	2.4455	2.5458
H6	1.1014	2.1629	2.3740	2.6089	1.7991		2.5282	3.0834
H7	2.1479	1.1069	3.7175	2.0267	2.4455	2.5282		1.8032
H8	2.1710	1.1043	2.9084	2.0281	2.5458	3.0834	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.453	C1	C2	H7	108.847
C1	C2	H8	110.811	C2	C1	Cl3	111.752
C2	C1	H5	109.946	C2	C1	H6	110.341
Cl3	C1	H5	107.719	Cl3	C1	H6	107.541
F4	C2	H7	108.572	F4	C2	H8	108.852
H5	C1	H6	109.461	H7	C2	H8	109.267

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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