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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	-637.668591
Energy at 298.15K	-637.673487
HF Energy	-637.009123
Nuclear repulsion energy	156.132306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3107	3004
2	A'	3076	2975
3	A'	1512	1462
4	A'	1490	1440
5	A'	1421	1374
6	A'	1275	1232
7	A'	1098	1061
8	A'	1068	1033
9	A'	795	769
10	A'	384	371
11	A'	241	233
12	A"	3180	3075
13	A"	3138	3034
14	A"	1295	1252
15	A"	1217	1176
16	A"	1059	1024
17	A"	793	767
18	A"	137	133

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.996	-0.537	0.000
Cl3	-1.675	-0.038	0.000
F4	2.279	0.002	0.000
H5	0.127	1.242	0.900
H6	0.127	1.242	-0.900
H7	0.867	-1.164	0.902
H8	0.867	-1.164	-0.902

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5243	1.7986	2.3606	1.1027	1.1027	2.1763	2.1763
C2	1.5243		2.7168	1.3926	2.1747	2.1747	1.1056	1.1056
Cl3	1.7986	2.7168		3.9545	2.3863	2.3863	2.9228	2.9228
F4	2.3606	1.3926	3.9545		2.6416	2.6416	2.0416	2.0416
H5	1.1027	2.1747	2.3863	2.6416		1.7992	2.5170	3.0952
H6	1.1027	2.1747	2.3863	2.6416	1.7992		3.0952	2.5170
H7	2.1763	1.1056	2.9228	2.0416	2.5170	3.0952		1.8035
H8	2.1763	1.1056	2.9228	2.0416	3.0952	2.5170	1.8035

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

using model chemistry: MP4/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	107.971	C1	C2	H7	110.686
C1	C2	H8	110.686	C2	C1	Cl3	109.418
C2	C1	H5	110.732	C2	C1	H6	110.732
Cl3	C1	H5	108.272	Cl3	C1	H6	108.272
F4	C2	H7	109.079	F4	C2	H8	109.079
H5	C1	H6	109.344	H7	C2	H8	109.301

	hartrees
Energy at 0K	-637.667559
Energy at 298.15K	-637.672554
HF Energy	-637.007717
Nuclear repulsion energy	160.247459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3168	3063
2	A	3123	3019
3	A	3096	2994
4	A	3053	2952
5	A	1495	1446
6	A	1460	1411
7	A	1427	1380
8	A	1332	1288
9	A	1271	1229
10	A	1216	1176
11	A	1128	1090
12	A	1064	1029
13	A	982	949
14	A	857	828
15	A	698	675
16	A	463	448
17	A	285	275
18	A	134	130

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.854	-0.294
C2	1.211	0.414	0.359
Cl3	-1.433	-0.287	0.065
F4	1.659	-0.771	-0.203
H5	-0.380	1.850	0.083
H6	0.030	0.897	-1.390
H7	1.978	1.197	0.191
H8	1.073	0.264	1.446

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5192	1.7998	2.3882	1.1040	1.1032	2.1501	2.1735
C2	1.5192		2.7511	1.3866	2.1613	2.1649	1.1087	1.1060
Cl3	1.7998	2.7511		3.1411	2.3823	2.3784	3.7220	2.9139
F4	2.3882	1.3866	3.1411		3.3337	2.6160	2.0327	2.0340
H5	1.1040	2.1613	2.3823	3.3337		1.8015	2.4498	2.5471
H6	1.1032	2.1649	2.3784	2.6160	1.8015		2.5272	3.0872
H7	2.1501	1.1087	3.7220	2.0327	2.4498	2.5272		1.8066
H8	2.1735	1.1060	2.9139	2.0340	2.5471	3.0872	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.457	C1	C2	H7	108.801
C1	C2	H8	110.788	C2	C1	Cl3	111.694
C2	C1	H5	109.945	C2	C1	H6	110.279
Cl3	C1	H5	107.840	Cl3	C1	H6	107.595
F4	C2	H7	108.582	F4	C2	H8	108.850
H5	C1	H6	109.410	H7	C2	H8	109.324

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

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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