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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	-634.395767
Energy at 298.15K	-634.400622
HF Energy	-633.927278
Nuclear repulsion energy	154.613570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2988	10.14
2	A'	3066	2947	16.29
3	A'	1602	1540	0.63
4	A'	1563	1502	5.59
5	A'	1463	1406	3.60
6	A'	1330	1279	13.35
7	A'	1066	1025	44.56
8	A'	1029	989	5.28
9	A'	748	719	38.00
10	A'	364	350	1.18
11	A'	237	228	14.27
12	A"	3169	3046	7.61
13	A"	3110	2989	21.34
14	A"	1354	1302	0.38
15	A"	1245	1196	0.59
16	A"	1098	1055	2.43
17	A"	830	798	0.98
18	A"	132	127	11.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.999	-0.550	0.000
Cl3	-1.692	-0.043	0.000
F4	2.310	0.021	0.000
H5	0.125	1.233	0.895
H6	0.125	1.233	-0.895
H7	0.864	-1.168	0.896
H8	0.864	-1.168	-0.896

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5376	1.8167	2.3862	1.0926	1.0926	2.1772	2.1772
C2	1.5376		2.7378	1.4309	2.1779	2.1779	1.0962	1.0962
Cl3	1.8167	2.7378		4.0025	2.3939	2.3939	2.9321	2.9321
F4	2.3862	1.4309	4.0025		2.6537	2.6537	2.0758	2.0758
H5	1.0926	2.1779	2.3939	2.6537		1.7902	2.5115	3.0845
H6	1.0926	2.1779	2.3939	2.6537	1.7902		3.0845	2.5115
H7	2.1772	1.0962	2.9321	2.0758	2.5115	3.0845		1.7913
H8	2.1772	1.0962	2.9321	2.0758	3.0845	2.5115	1.7913

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

using model chemistry: QCISD/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	106.944	C1	C2	H7	110.388
C1	C2	H8	110.388	C2	C1	Cl3	109.132
C2	C1	H5	110.655	C2	C1	H6	110.655
Cl3	C1	H5	108.152	Cl3	C1	H6	108.152
F4	C2	H7	109.751	F4	C2	H8	109.751
H5	C1	H6	110.018	H7	C2	H8	109.582

	hartrees
Energy at 0K	-634.394695
Energy at 298.15K	-634.399640
HF Energy	-633.925767
Nuclear repulsion energy	159.261475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3037	4.64
2	A	3103	2982	22.65
3	A	3092	2972	10.19
4	A	3040	2921	24.80
5	A	1587	1525	1.15
6	A	1543	1483	7.67
7	A	1471	1414	11.92
8	A	1389	1335	18.30
9	A	1299	1248	1.53
10	A	1258	1209	0.40
11	A	1106	1063	7.45
12	A	1085	1043	33.43
13	A	977	939	3.06
14	A	867	833	3.01
15	A	660	634	23.83
16	A	457	439	13.14
17	A	279	268	1.13
18	A	121	116	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.880	-0.304
C2	1.220	0.438	0.361
Cl3	-1.426	-0.292	0.069
F4	1.638	-0.804	-0.201
H5	-0.393	1.863	0.067
H6	0.029	0.902	-1.390
H7	1.991	1.199	0.173
H8	1.077	0.321	1.442

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5314	1.8177	2.4128	1.0937	1.0931	2.1557	2.1715
C2	1.5314		2.7599	1.4259	2.1717	2.1678	1.0997	1.0964
Cl3	1.8177	2.7599		3.1176	2.3891	2.3811	3.7293	2.9199
F4	2.4128	1.4259	3.1176		3.3624	2.6288	2.0683	2.0681
H5	1.0937	2.1717	2.3891	3.3624		1.7962	2.4767	2.5355
H6	1.0931	2.1678	2.3811	2.6288	1.7962		2.5261	3.0752
H7	2.1557	1.0997	3.7293	2.0683	2.4767	2.5261		1.7934
H8	2.1715	1.0964	2.9199	2.0681	2.5355	3.0752	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.300	C1	C2	H7	108.934
C1	C2	H8	110.359	C2	C1	Cl3	110.700
C2	C1	H5	110.534	C2	C1	H6	110.262
Cl3	C1	H5	107.679	Cl3	C1	H6	107.132
F4	C2	H7	109.275	F4	C2	H8	109.457
H5	C1	H6	110.447	H7	C2	H8	109.496

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

using model chemistry: QCISD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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