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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	-637.230083
Energy at 298.15K	-637.234951
HF Energy	-636.897640
Nuclear repulsion energy	153.040972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2994	8.59
2	A'	3160	2955	14.57
3	A'	1610	1506	1.70
4	A'	1576	1474	6.21
5	A'	1479	1383	2.01
6	A'	1351	1264	18.82
7	A'	1122	1050	11.72
8	A'	1043	976	62.44
9	A'	739	691	50.65
10	A'	370	346	3.02
11	A'	242	227	18.10
12	A"	3277	3065	6.64
13	A"	3221	3012	16.89
14	A"	1361	1273	0.11
15	A"	1242	1162	1.47
16	A"	1100	1029	2.24
17	A"	837	783	0.85
18	A"	125	116	15.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	1.032	-0.494	0.000
Cl3	-1.718	-0.136	0.000
F4	2.327	0.143	0.000
H5	0.069	1.237	0.894
H6	0.069	1.237	-0.894
H7	0.966	-1.114	0.895
H8	0.966	-1.114	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5200	1.8776	2.3757	1.0873	1.0873	2.1791	2.1791
C2	1.5200		2.7728	1.4430	2.1729	2.1729	1.0907	1.0907
Cl3	1.8776	2.7728		4.0542	2.4245	2.4245	2.9935	2.9935
F4	2.3757	1.4430	4.0542		2.6632	2.6632	2.0571	2.0571
H5	1.0873	2.1729	2.4245	2.6632		1.7883	2.5162	3.0873
H6	1.0873	2.1729	2.4245	2.6632	1.7883		3.0873	2.5162
H7	2.1791	1.0907	2.9935	2.0571	2.5162	3.0873		1.7895
H8	2.1791	1.0907	2.9935	2.0571	3.0873	2.5162	1.7895

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

using model chemistry: CID/6-31G

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	106.574	C1	C2	H7	112.126
C1	C2	H8	112.126	C2	C1	Cl3	108.941
C2	C1	H5	111.827	C2	C1	H6	111.827
Cl3	C1	H5	106.658	Cl3	C1	H6	106.658
F4	C2	H7	107.754	F4	C2	H8	107.754
H5	C1	H6	110.645	H7	C2	H8	110.246

	hartrees
Energy at 0K	-637.228708
Energy at 298.15K	-637.233690
HF Energy	-636.895999
Nuclear repulsion energy	157.122374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3049	3.79
2	A	3204	2996	18.13
3	A	3186	2979	8.38
4	A	3132	2929	17.82
5	A	1592	1489	1.52
6	A	1555	1455	9.42
7	A	1483	1386	11.68
8	A	1404	1313	31.28
9	A	1302	1218	0.93
10	A	1250	1169	1.06
11	A	1140	1066	15.80
12	A	1084	1014	32.04
13	A	1015	949	11.56
14	A	882	825	11.16
15	A	647	605	29.70
16	A	463	433	18.04
17	A	288	269	1.50
18	A	127	118	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	0.870	-0.314
C2	1.223	0.431	0.383
Cl3	-1.476	-0.284	0.066
F4	1.695	-0.792	-0.207
H5	-0.360	1.857	0.026
H6	0.071	0.855	-1.395
H7	2.006	1.182	0.239
H8	1.070	0.248	1.447

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5132	1.8762	2.4096	1.0893	1.0879	2.1481	2.1764
C2	1.5132		2.8102	1.4372	2.1601	2.1604	1.0943	1.0909
Cl3	1.8762	2.8102		3.2231	2.4142	2.4143	3.7819	2.9453
F4	2.4096	1.4372	3.2231		3.3602	2.6001	2.0471	2.0507
H5	1.0893	2.1601	2.4142	3.3602		1.7911	2.4695	2.5800
H6	1.0879	2.1604	2.4143	2.6001	1.7911		2.5529	3.0736
H7	2.1481	1.0943	3.7819	2.0471	2.4695	2.5529		1.7915
H8	2.1764	1.0909	2.9453	2.0507	2.5800	3.0736	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.483	C1	C2	H7	109.895
C1	C2	H8	112.378	C2	C1	Cl3	111.565
C2	C1	H5	111.153	C2	C1	H6	111.261
Cl3	C1	H5	105.923	Cl3	C1	H6	105.995
F4	C2	H7	107.151	F4	C2	H8	107.632
H5	C1	H6	110.703	H7	C2	H8	110.139

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

using model chemistry: CID/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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