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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	-637.770037
Energy at 298.15K	-637.774955
HF Energy	-637.071582
Nuclear repulsion energy	156.452868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3123	3007
2	A'	3094	2979
3	A'	1534	1477
4	A'	1510	1454
5	A'	1454	1400
6	A'	1323	1274
7	A'	1093	1053
8	A'	1044	1006
9	A'	791	762
10	A'	385	370
11	A'	245	236
12	A"	3196	3078
13	A"	3155	3038
14	A"	1318	1269
15	A"	1242	1196
16	A"	1086	1046
17	A"	813	783
18	A"	136	131

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.988	-0.528	0.000
Cl3	-1.673	-0.047	0.000
F4	2.280	0.006	0.000
H5	0.119	1.235	0.892
H6	0.119	1.235	-0.892
H7	0.874	-1.144	0.893
H8	0.874	-1.144	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5158	1.8017	2.3623	1.0883	1.0883	2.1641	2.1641
C2	1.5158		2.7037	1.3982	2.1576	2.1576	1.0915	1.0915
Cl3	1.8017	2.7037		3.9535	2.3766	2.3766	2.9137	2.9137
F4	2.3623	1.3982	3.9535		2.6415	2.6415	2.0242	2.0242
H5	1.0883	2.1576	2.3766	2.6415		1.7836	2.4961	3.0687
H6	1.0883	2.1576	2.3766	2.6415	1.7836		3.0687	2.4961
H7	2.1641	1.0915	2.9137	2.0242	2.4961	3.0687		1.7864
H8	2.1641	1.0915	2.9137	2.0242	3.0687	2.4961	1.7864

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

using model chemistry: MP4/TZVP

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	108.255	C1	C2	H7	111.156
C1	C2	H8	111.156	C2	C1	Cl3	108.866
C2	C1	H5	110.827	C2	C1	H6	110.827
Cl3	C1	H5	108.089	Cl3	C1	H6	108.089
F4	C2	H7	108.162	F4	C2	H8	108.162
H5	C1	H6	110.052	H7	C2	H8	109.839

	hartrees
Energy at 0K	-637.768965
Energy at 298.15K	-637.773983
HF Energy	-637.070165
Nuclear repulsion energy	160.364653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3179	3061
2	A	3139	3022
3	A	3108	2993
4	A	3070	2956
5	A	1518	1461
6	A	1478	1423
7	A	1454	1400
8	A	1371	1320
9	A	1291	1243
10	A	1233	1187
11	A	1116	1074
12	A	1073	1033
13	A	990	954
14	A	861	829
15	A	697	671
16	A	468	451
17	A	291	280
18	A	135	130

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.845	-0.298
C2	1.201	0.416	0.366
Cl3	-1.440	-0.286	0.064
F4	1.678	-0.761	-0.203
H5	-0.370	1.831	0.069
H6	0.040	0.876	-1.380
H7	1.959	1.191	0.213
H8	1.057	0.240	1.434

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5100	1.8009	2.3876	1.0905	1.0891	2.1360	2.1616
C2	1.5100		2.7489	1.3923	2.1349	2.1461	1.0948	1.0921
Cl3	1.8009	2.7489		3.1655	2.3718	2.3713	3.7087	2.8958
F4	2.3876	1.3923	3.1655		3.3154	2.5975	2.0159	2.0174
H5	1.0905	2.1349	2.3718	3.3154		1.7839	2.4198	2.5358
H6	1.0891	2.1461	2.3713	2.5975	1.7839		2.5139	3.0586
H7	2.1360	1.0948	3.7087	2.0159	2.4198	2.5139		1.7914
H8	2.1616	1.0921	2.8958	2.0174	2.5358	3.0586	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.635	C1	C2	H7	109.130
C1	C2	H8	111.333	C2	C1	Cl3	111.950
C2	C1	H5	109.300	C2	C1	H6	110.269
Cl3	C1	H5	107.686	Cl3	C1	H6	107.719
F4	C2	H7	107.692	F4	C2	H8	107.977
H5	C1	H6	109.863	H7	C2	H8	110.001

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

using model chemistry: MP4/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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