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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	-634.193056
Energy at 298.15K	-634.197883
HF Energy	-633.822347
Nuclear repulsion energy	152.703500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3175	5.48
2	A'	3113	3113	15.50
3	A'	1618	1618	0.91
4	A'	1570	1570	6.34
5	A'	1479	1479	3.58
6	A'	1312	1312	14.83
7	A'	1086	1086	47.44
8	A'	1050	1050	4.79
9	A'	714	714	38.21
10	A'	356	356	1.94
11	A'	232	232	14.98
12	A"	3246	3246	3.89
13	A"	3159	3159	21.55
14	A"	1366	1366	0.21
15	A"	1251	1251	1.25
16	A"	1062	1062	1.56
17	A"	826	826	1.29
18	A"	129	129	12.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.048	-0.468	0.000
Cl3	-1.719	-0.168	0.000
F4	2.326	0.162	0.000
H5	0.055	1.256	0.898
H6	0.055	1.256	-0.898
H7	0.944	-1.090	0.893
H8	0.944	-1.090	-0.893

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5291	1.9017	2.3760	1.0875	1.0875	2.1683	2.1683
C2	1.5291		2.7828	1.4259	2.1834	2.1834	1.0929	1.0929
Cl3	1.9017	2.7828		4.0588	2.4455	2.4455	2.9565	2.9565
F4	2.3760	1.4259	4.0588		2.6766	2.6766	2.0680	2.0680
H5	1.0875	2.1834	2.4455	2.6766		1.7960	2.5097	3.0830
H6	1.0875	2.1834	2.4455	2.6766	1.7960		3.0830	2.5097
H7	2.1683	1.0929	2.9565	2.0680	2.5097	3.0830		1.7854
H8	2.1683	1.0929	2.9565	2.0680	3.0830	2.5097	1.7854

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

using model chemistry: MP3=FULL/3-21G

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	106.986	C1	C2	H7	110.475
C1	C2	H8	110.475	C2	C1	Cl3	107.920
C2	C1	H5	112.013	C2	C1	H6	112.013
Cl3	C1	H5	106.600	Cl3	C1	H6	106.600
F4	C2	H7	109.663	F4	C2	H8	109.663
H5	C1	H6	111.332	H7	C2	H8	109.542

	hartrees
Energy at 0K	-634.192289
Energy at 298.15K	-634.197220
HF Energy	-633.821210
Nuclear repulsion energy	157.284934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3240	2.10
2	A	3169	3169	7.89
3	A	3139	3139	16.49
4	A	3078	3078	21.42
5	A	1602	1602	1.18
6	A	1549	1549	8.60
7	A	1486	1486	11.63
8	A	1378	1378	24.32
9	A	1297	1297	1.65
10	A	1252	1252	1.42
11	A	1122	1122	26.92
12	A	1078	1078	13.92
13	A	980	980	4.00
14	A	867	867	2.63
15	A	628	628	22.45
16	A	451	451	14.45
17	A	280	280	1.33
18	A	119	119	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.027	0.908	-0.307
C2	1.240	0.415	0.374
Cl3	-1.465	-0.283	0.066
F4	1.642	-0.816	-0.208
H5	-0.338	1.880	0.072
H6	0.076	0.910	-1.390
H7	2.033	1.159	0.225
H8	1.071	0.275	1.445

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5210	1.9032	2.4023	1.0883	1.0878	2.1428	2.1622
C2	1.5210		2.8105	1.4198	2.1748	2.1703	1.0974	1.0932
Cl3	1.9032	2.8105		3.1642	2.4387	2.4318	3.7867	2.9400
F4	2.4023	1.4198	3.1642		3.3572	2.6133	2.0597	2.0610
H5	1.0883	2.1748	2.4387	3.3572		1.8022	2.4832	2.5393
H6	1.0878	2.1703	2.4318	2.6133	1.8022		2.5495	3.0703
H7	2.1428	1.0974	3.7867	2.0597	2.4832	2.5495		1.7872
H8	2.1622	1.0932	2.9400	2.0610	2.5393	3.0703	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.503	C1	C2	H7	108.769
C1	C2	H8	110.533	C2	C1	Cl3	109.822
C2	C1	H5	111.841	C2	C1	H6	111.506
Cl3	C1	H5	105.977	Cl3	C1	H6	105.518
F4	C2	H7	109.156	F4	C2	H8	109.512
H5	C1	H6	111.818	H7	C2	H8	109.345

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

using model chemistry: MP3=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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