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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	-637.649562
Energy at 298.15K	-637.654496
HF Energy	-637.009581
Nuclear repulsion energy	156.549026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	2993	16.84
2	A'	3100	2965	21.90
3	A'	1526	1460	0.68
4	A'	1504	1439	5.51
5	A'	1444	1381	7.36
6	A'	1294	1238	12.77
7	A'	1123	1074	92.12
8	A'	1096	1048	19.92
9	A'	815	780	37.44
10	A'	391	374	2.45
11	A'	247	236	10.84
12	A"	3200	3061	13.82
13	A"	3158	3021	19.56
14	A"	1311	1254	0.10
15	A"	1234	1180	1.87
16	A"	1072	1026	2.52
17	A"	800	766	0.21
18	A"	136	131	9.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.995	-0.538	0.000
Cl3	-1.671	-0.034	0.000
F4	2.273	-0.006	0.000
H5	0.128	1.240	0.898
H6	0.128	1.240	-0.898
H7	0.865	-1.164	0.900
H8	0.865	-1.164	-0.900

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5232	1.7929	2.3561	1.1008	1.1008	2.1737	2.1737
C2	1.5232		2.7135	1.3839	2.1721	2.1721	1.1038	1.1038
Cl3	1.7929	2.7135		3.9440	2.3797	2.3797	2.9190	2.9190
F4	2.3561	1.3839	3.9440		2.6380	2.6380	2.0326	2.0326
H5	1.1008	2.1721	2.3797	2.6380		1.7954	2.5145	3.0908
H6	1.1008	2.1721	2.3797	2.6380	1.7954		3.0908	2.5145
H7	2.1737	1.1038	2.9190	2.0326	2.5145	3.0908		1.7991
H8	2.1737	1.1038	2.9190	2.0326	3.0908	2.5145	1.7991

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

using model chemistry: CCD/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	108.186	C1	C2	H7	110.659
C1	C2	H8	110.659	C2	C1	Cl3	109.560
C2	C1	H5	110.713	C2	C1	H6	110.713
Cl3	C1	H5	108.261	Cl3	C1	H6	108.261
F4	C2	H7	109.065	F4	C2	H8	109.065
H5	C1	H6	109.264	H7	C2	H8	109.171

	hartrees
Energy at 0K	-637.648555
Energy at 298.15K	-637.653588
HF Energy	-637.008186
Nuclear repulsion energy	160.648288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3050	8.94
2	A	3144	3008	29.25
3	A	3119	2984	14.60
4	A	3078	2945	29.98
5	A	1511	1445	2.42
6	A	1474	1410	11.19
7	A	1448	1386	16.17
8	A	1352	1293	29.33
9	A	1290	1235	0.17
10	A	1234	1181	5.19
11	A	1157	1107	62.75
12	A	1081	1034	15.70
13	A	997	954	4.39
14	A	871	833	8.82
15	A	714	683	24.26
16	A	471	451	11.59
17	A	288	276	0.75
18	A	135	130	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.849	-0.293
C2	1.209	0.410	0.359
Cl3	-1.432	-0.285	0.065
F4	1.659	-0.765	-0.204
H5	-0.380	1.844	0.082
H6	0.029	0.891	-1.387
H7	1.974	1.194	0.197
H8	1.071	0.256	1.444

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5178	1.7940	2.3810	1.1020	1.1014	2.1481	2.1708
C2	1.5178		2.7468	1.3789	2.1580	2.1623	1.1066	1.1041
Cl3	1.7940	2.7468		3.1389	2.3751	2.3720	3.7152	2.9079
F4	2.3810	1.3789	3.1389		3.3234	2.6081	2.0245	2.0260
H5	1.1020	2.1580	2.3751	3.3234		1.7980	2.4444	2.5452
H6	1.1014	2.1623	2.3720	2.6081	1.7980		2.5270	3.0827
H7	2.1481	1.1066	3.7152	2.0245	2.4444	2.5270		1.8023
H8	2.1708	1.1041	2.9079	2.0260	2.5452	3.0827	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.481	C1	C2	H7	108.863
C1	C2	H8	110.794	C2	C1	Cl3	111.807
C2	C1	H5	109.904	C2	C1	H6	110.280
Cl3	C1	H5	107.792	Cl3	C1	H6	107.604
F4	C2	H7	108.584	F4	C2	H8	108.859
H5	C1	H6	109.375	H7	C2	H8	109.220

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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