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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	-637.958376
Energy at 298.15K	-637.963262
HF Energy	-637.088346
Nuclear repulsion energy	156.979922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3099	2996
2	A'	3067	2966
3	A'	1528	1477
4	A'	1505	1455
5	A'	1418	1371
6	A'	1283	1240
7	A'	1092	1056
8	A'	1054	1019
9	A'	784	758
10	A'	384	372
11	A'	240	232
12	A"	3167	3062
13	A"	3124	3020
14	A"	1305	1262
15	A"	1220	1179
16	A"	1065	1029
17	A"	794	768
18	A"	130	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	0.982	-0.528	0.000
Cl3	-1.663	-0.047	0.000
F4	2.270	0.002	0.000
H5	0.110	1.239	0.892
H6	0.110	1.239	-0.892
H7	0.864	-1.143	0.893
H8	0.864	-1.143	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5155	1.7943	2.3547	1.0880	1.0880	2.1624	2.1624
C2	1.5155		2.6888	1.3928	2.1628	2.1628	1.0914	1.0914
Cl3	1.7943	2.6888		3.9339	2.3655	2.3655	2.8958	2.8958
F4	2.3547	1.3928	3.9339		2.6442	2.6442	2.0221	2.0221
H5	1.0880	2.1628	2.3655	2.6442		1.7847	2.4985	3.0711
H6	1.0880	2.1628	2.3655	2.6442	1.7847		3.0711	2.4985
H7	2.1624	1.0914	2.8958	2.0221	2.4985	3.0711		1.7870
H8	2.1624	1.0914	2.8958	2.0221	3.0711	2.4985	1.7870

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

using model chemistry: QCISD(T)/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	108.043	C1	C2	H7	111.042
C1	C2	H8	111.042	C2	C1	Cl3	108.365
C2	C1	H5	111.283	C2	C1	H6	111.283
Cl3	C1	H5	107.779	Cl3	C1	H6	107.779
F4	C2	H7	108.360	F4	C2	H8	108.360
H5	C1	H6	110.204	H7	C2	H8	109.897

	hartrees
Energy at 0K	-637.957423
Energy at 298.15K
HF Energy	-637.087115
Nuclear repulsion energy	161.125550

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

using model chemistry: QCISD(T)/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-)