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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	-637.680871
Energy at 298.15K	-637.685772
HF Energy	-637.009261
Nuclear repulsion energy	156.254000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3112	3004
2	A'	3082	2974
3	A'	1514	1461
4	A'	1492	1440
5	A'	1423	1373
6	A'	1276	1231
7	A'	1100	1061
8	A'	1069	1032
9	A'	796	768
10	A'	384	371
11	A'	241	233
12	A"	3186	3074
13	A"	3143	3034
14	A"	1297	1251
15	A"	1219	1176
16	A"	1060	1023
17	A"	794	766
18	A"	138	133

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.994	-0.537	0.000
Cl3	-1.674	-0.038	0.000
F4	2.278	0.002	0.000
H5	0.127	1.241	0.899
H6	0.127	1.241	-0.899
H7	0.866	-1.163	0.901
H8	0.866	-1.163	-0.901

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5229	1.7969	2.3593	1.1017	1.1017	2.1743	2.1743
C2	1.5229		2.7145	1.3918	2.1727	2.1727	1.1046	1.1046
Cl3	1.7969	2.7145		3.9517	2.3844	2.3844	2.9201	2.9201
F4	2.3593	1.3918	3.9517		2.6398	2.6398	2.0403	2.0403
H5	1.1017	2.1727	2.3844	2.6398		1.7974	2.5149	3.0924
H6	1.1017	2.1727	2.3844	2.6398	1.7974		3.0924	2.5149
H7	2.1743	1.1046	2.9201	2.0403	2.5149	3.0924		1.8017
H8	2.1743	1.1046	2.9201	2.0403	3.0924	2.5149	1.8017

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

using model chemistry: MP4=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	107.998	C1	C2	H7	110.682
C1	C2	H8	110.682	C2	C1	Cl3	109.427
C2	C1	H5	110.727	C2	C1	H6	110.727
Cl3	C1	H5	108.287	Cl3	C1	H6	108.287
F4	C2	H7	109.083	F4	C2	H8	109.083
H5	C1	H6	109.317	H7	C2	H8	109.274

	hartrees
Energy at 0K	-637.679846
Energy at 298.15K	-637.684846
HF Energy	-637.007859
Nuclear repulsion energy	160.369253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3173	3062
2	A	3128	3019
3	A	3101	2993
4	A	3059	2952
5	A	1498	1445
6	A	1462	1411
7	A	1429	1379
8	A	1333	1287
9	A	1273	1229
10	A	1218	1175
11	A	1130	1090
12	A	1065	1028
13	A	983	949
14	A	858	828
15	A	699	674
16	A	464	448
17	A	286	276
18	A	135	130

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.853	-0.294
C2	1.210	0.414	0.359
Cl3	-1.432	-0.287	0.065
F4	1.658	-0.770	-0.203
H5	-0.380	1.849	0.081
H6	0.030	0.894	-1.389
H7	1.976	1.197	0.193
H8	1.071	0.264	1.445

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5180	1.7981	2.3865	1.1031	1.1023	2.1483	2.1715
C2	1.5180		2.7490	1.3858	2.1595	2.1631	1.1077	1.1050
Cl3	1.7981	2.7490		3.1397	2.3802	2.3759	3.7188	2.9110
F4	2.3865	1.3858	3.1397		3.3311	2.6134	2.0315	2.0326
H5	1.1031	2.1595	2.3802	3.3311		1.8000	2.4470	2.5453
H6	1.1023	2.1631	2.3759	2.6134	1.8000		2.5259	3.0844
H7	2.1483	1.1077	3.7188	2.0315	2.4470	2.5259		1.8047
H8	2.1715	1.1050	2.9110	2.0326	2.5453	3.0844	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.459	C1	C2	H7	108.805
C1	C2	H8	110.778	C2	C1	Cl3	111.713
C2	C1	H5	109.945	C2	C1	H6	110.276
Cl3	C1	H5	107.845	Cl3	C1	H6	107.572
F4	C2	H7	108.607	F4	C2	H8	108.858
H5	C1	H6	109.412	H7	C2	H8	109.296

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

using model chemistry: MP4=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-)