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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	-637.671755
Energy at 298.15K	-637.676646
HF Energy	-637.026390
Nuclear repulsion energy	156.080964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3003	15.66
2	A'	3114	2986	12.05
3	A'	1507	1445	1.67
4	A'	1486	1425	5.31
5	A'	1404	1346	3.25
6	A'	1272	1220	7.82
7	A'	1109	1063	16.91
8	A'	1028	986	110.66
9	A'	790	758	39.81
10	A'	384	368	2.59
11	A'	243	233	11.76
12	A"	3212	3081	6.42
13	A"	3184	3054	7.19
14	A"	1294	1241	0.01
15	A"	1209	1159	1.07
16	A"	1062	1018	1.46
17	A"	795	762	0.48
18	A"	132	127	10.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	0.979	-0.533	0.000
Cl3	-1.670	-0.044	0.000
F4	2.286	-0.001	0.000
H5	0.114	1.245	0.901
H6	0.114	1.245	-0.901
H7	0.864	-1.152	0.902
H8	0.864	-1.152	-0.902

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5189	1.8006	2.3705	1.0973	1.0973	2.1745	2.1745
C2	1.5189		2.6940	1.4112	2.1728	2.1728	1.0995	1.0995
Cl3	1.8006	2.6940		3.9563	2.3779	2.3779	2.9092	2.9092
F4	2.3705	1.4112	3.9563		2.6607	2.6607	2.0396	2.0396
H5	1.0973	2.1728	2.3779	2.6607		1.8010	2.5116	3.0911
H6	1.0973	2.1728	2.3779	2.6607	1.8010		3.0911	2.5116
H7	2.1745	1.0995	2.9092	2.0396	2.5116	3.0911		1.8030
H8	2.1745	1.0995	2.9092	2.0396	3.0911	2.5116	1.8030

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

using model chemistry: MP2/aug-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	107.945	C1	C2	H7	111.288
C1	C2	H8	111.288	C2	C1	Cl3	108.202
C2	C1	H5	111.283	C2	C1	H6	111.283
Cl3	C1	H5	107.808	Cl3	C1	H6	107.808
F4	C2	H7	108.011	F4	C2	H8	108.011
H5	C1	H6	110.305	H7	C2	H8	110.158

	hartrees
Energy at 0K	-637.670673
Energy at 298.15K	-637.675665
HF Energy	-637.024947
Nuclear repulsion energy	160.072036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3062	3.96
2	A	3168	3039	12.03
3	A	3115	2988	16.67
4	A	3091	2965	21.79
5	A	1489	1428	2.78
6	A	1453	1394	9.44
7	A	1410	1353	8.73
8	A	1325	1271	26.95
9	A	1267	1215	0.28
10	A	1213	1163	2.17
11	A	1114	1068	37.46
12	A	1051	1008	41.16
13	A	982	942	11.08
14	A	850	815	12.80
15	A	699	670	25.91
16	A	462	443	12.66
17	A	287	275	0.98
18	A	132	127	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.849	-0.303
C2	1.197	0.425	0.369
Cl3	-1.434	-0.288	0.066
F4	1.674	-0.766	-0.205
H5	-0.389	1.841	0.065
H6	0.029	0.873	-1.394
H7	1.968	1.198	0.215
H8	1.051	0.243	1.444

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5125	1.7995	2.3938	1.0996	1.0980	2.1499	2.1728
C2	1.5125		2.7429	1.4055	2.1486	2.1622	1.1026	1.0999
Cl3	1.7995	2.7429		3.1564	2.3718	2.3710	3.7153	2.8911
F4	2.3938	1.4055	3.1564		3.3362	2.6090	2.0297	2.0317
H5	1.0996	2.1486	2.3718	3.3362		1.8007	2.4481	2.5554
H6	1.0980	2.1622	2.3710	2.6090	1.8007		2.5402	3.0819
H7	2.1499	1.1026	3.7153	2.0297	2.4481	2.5402		1.8064
H8	2.1728	1.0999	2.8911	2.0317	2.5554	3.0819	1.8064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.182	C1	C2	H7	109.593
C1	C2	H8	111.572	C2	C1	Cl3	111.529
C2	C1	H5	109.672	C2	C1	H6	110.842
Cl3	C1	H5	107.324	Cl3	C1	H6	107.344
F4	C2	H7	107.438	F4	C2	H8	107.754
H5	C1	H6	110.045	H7	C2	H8	110.201

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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