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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	-637.960944
Energy at 298.15K	-637.965822
HF Energy	-637.088135
Nuclear repulsion energy	156.884208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3098	3015
2	A'	3070	2987
3	A'	1525	1484
4	A'	1503	1463
5	A'	1411	1373
6	A'	1280	1246
7	A'	1091	1061
8	A'	1033	1006
9	A'	785	764
10	A'	383	372
11	A'	238	232
12	A"	3168	3083
13	A"	3129	3045
14	A"	1302	1267
15	A"	1214	1182
16	A"	1063	1034
17	A"	793	772
18	A"	130	126

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	0.979	-0.530	0.000
Cl3	-1.664	-0.044	0.000
F4	2.273	-0.001	0.000
H5	0.112	1.239	0.892
H6	0.112	1.239	-0.892
H7	0.861	-1.145	0.894
H8	0.861	-1.145	-0.894

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5151	1.7936	2.3583	1.0883	1.0883	2.1630	2.1630
C2	1.5151		2.6870	1.3980	2.1627	2.1627	1.0914	1.0914
Cl3	1.7936	2.6870		3.9371	2.3658	2.3658	2.8958	2.8958
F4	2.3583	1.3980	3.9371		2.6467	2.6467	2.0250	2.0250
H5	1.0883	2.1627	2.3658	2.6467		1.7846	2.4992	3.0718
H6	1.0883	2.1627	2.3658	2.6467	1.7846		3.0718	2.4992
H7	2.1630	1.0914	2.8958	2.0250	2.4992	3.0718		1.7874
H8	2.1630	1.0914	2.8958	2.0250	3.0718	2.4992	1.7874

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

using model chemistry: MP4/aug-cc-pVTZ

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	108.040	C1	C2	H7	111.128
C1	C2	H8	111.128	C2	C1	Cl3	108.306
C2	C1	H5	111.291	C2	C1	H6	111.291
Cl3	C1	H5	107.830	Cl3	C1	H6	107.830
F4	C2	H7	108.244	F4	C2	H8	108.244
H5	C1	H6	110.147	H7	C2	H8	109.946

	hartrees
Energy at 0K	-637.959967
Energy at 298.15K
HF Energy	-637.086931
Nuclear repulsion energy	160.900112

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

using model chemistry: MP4/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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