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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	-637.801336
Energy at 298.15K	-637.806293
HF Energy	-636.995760
Nuclear repulsion energy	157.959428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	2975	11.84
2	A'	3117	2935	16.48
3	A'	1563	1472	1.24
4	A'	1537	1447	5.74
5	A'	1468	1383	5.91
6	A'	1315	1238	10.27
7	A'	1135	1069	96.81
8	A'	1107	1043	8.19
9	A'	821	773	39.25
10	A'	395	372	2.16
11	A'	248	234	10.02
12	A"	3227	3039	5.57
13	A"	3172	2986	17.02
14	A"	1347	1268	0.05
15	A"	1263	1190	1.50
16	A"	1094	1030	2.05
17	A"	811	764	0.44
18	A"	138	130	8.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.987	-0.533	0.000
Cl3	-1.656	-0.037	0.000
F4	2.252	-0.003	0.000
H5	0.124	1.230	0.887
H6	0.124	1.230	-0.887
H7	0.857	-1.152	0.888
H8	0.857	-1.152	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5134	1.7794	2.3347	1.0864	1.0864	2.1550	2.1550
C2	1.5134		2.6896	1.3708	2.1533	2.1533	1.0905	1.0905
Cl3	1.7794	2.6896		3.9079	2.3576	2.3576	2.8897	2.8897
F4	2.3347	1.3708	3.9079		2.6138	2.6138	2.0133	2.0133
H5	1.0864	2.1533	2.3576	2.6138		1.7735	2.4920	3.0594
H6	1.0864	2.1533	2.3576	2.6138	1.7735		3.0594	2.4920
H7	2.1550	1.0905	2.8897	2.0133	2.4920	3.0594		1.7759
H8	2.1550	1.0905	2.8897	2.0133	3.0594	2.4920	1.7759

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	107.994	C1	C2	H7	110.656
C1	C2	H8	110.656	C2	C1	Cl3	109.271
C2	C1	H5	110.772	C2	C1	H6	110.772
Cl3	C1	H5	108.268	Cl3	C1	H6	108.268
F4	C2	H7	109.241	F4	C2	H8	109.241
H5	C1	H6	109.419	H7	C2	H8	109.024

	hartrees
Energy at 0K	-637.800929
Energy at 298.15K	-637.805992
HF Energy	-636.994773
Nuclear repulsion energy	162.449722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	3028	3.95
2	A	3159	2975	25.63
3	A	3148	2964	5.96
4	A	3094	2914	25.71
5	A	1548	1457	1.99
6	A	1510	1422	8.53
7	A	1472	1387	14.10
8	A	1374	1294	26.84
9	A	1316	1239	0.57
10	A	1263	1189	4.68
11	A	1170	1101	59.05
12	A	1100	1036	12.08
13	A	1008	949	4.24
14	A	886	834	6.37
15	A	724	682	24.76
16	A	479	451	11.14
17	A	290	273	0.78
18	A	139	131	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.855	-0.287
C2	1.204	0.408	0.352
Cl3	-1.409	-0.283	0.065
F4	1.615	-0.771	-0.202
H5	-0.375	1.832	0.092
H6	0.025	0.904	-1.367
H7	1.971	1.167	0.176
H8	1.077	0.270	1.426

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5075	1.7801	2.3549	1.0877	1.0870	2.1316	2.1517
C2	1.5075		2.7175	1.3657	2.1424	2.1429	1.0937	1.0908
Cl3	1.7801	2.7175		3.0747	2.3547	2.3490	3.6794	2.8870
F4	2.3549	1.3657	3.0747		3.2902	2.5872	2.0064	2.0066
H5	1.0877	2.1424	2.3547	3.2902		1.7755	2.4400	2.5152
H6	1.0870	2.1429	2.3490	2.5872	1.7755		2.4976	3.0517
H7	2.1316	1.0937	3.6794	2.0064	2.4400	2.4976		1.7800
H8	2.1517	1.0908	2.8870	2.0066	2.5152	3.0517	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.993	C1	C2	H7	109.028
C1	C2	H8	110.792	C2	C1	Cl3	111.234
C2	C1	H5	110.241	C2	C1	H6	110.322
Cl3	C1	H5	107.943	Cl3	C1	H6	107.559
F4	C2	H7	108.829	F4	C2	H8	109.030
H5	C1	H6	109.465	H7	C2	H8	109.136

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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