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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	-637.698002
Energy at 298.15K	-637.702949
HF Energy	-637.045442
Nuclear repulsion energy	156.952469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2978	19.98
2	A'	3084	2952	20.21
3	A'	1554	1488	1.33
4	A'	1523	1458	5.80
5	A'	1466	1403	4.44
6	A'	1335	1278	15.70
7	A'	1109	1062	41.23
8	A'	1089	1043	72.91
9	A'	809	775	43.53
10	A'	392	376	2.95
11	A'	249	239	11.84
12	A"	3178	3042	16.20
13	A"	3140	3006	16.68
14	A"	1337	1280	0.32
15	A"	1256	1203	0.92
16	A"	1106	1058	4.91
17	A"	812	777	0.49
18	A"	140	134	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.990	-0.537	0.000
Cl3	-1.668	-0.036	0.000
F4	2.268	-0.001	0.000
H5	0.126	1.230	0.892
H6	0.126	1.230	-0.892
H7	0.874	-1.157	0.895
H8	0.874	-1.157	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5178	1.7898	2.3502	1.0915	1.0915	2.1678	2.1678
C2	1.5178		2.7042	1.3866	2.1596	2.1596	1.0946	1.0946
Cl3	1.7898	2.7042		3.9363	2.3697	2.3697	2.9184	2.9184
F4	2.3502	1.3866	3.9363		2.6269	2.6269	2.0202	2.0202
H5	1.0915	2.1596	2.3697	2.6269		1.7843	2.5011	3.0739
H6	1.0915	2.1596	2.3697	2.6269	1.7843		3.0739	2.5011
H7	2.1678	1.0946	2.9184	2.0202	2.5011	3.0739		1.7897
H8	2.1678	1.0946	2.9184	2.0202	3.0739	2.5011	1.7897

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

using model chemistry: QCISD/6-311G*

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	107.946	C1	C2	H7	111.120
C1	C2	H8	111.120	C2	C1	Cl3	109.414
C2	C1	H5	110.656	C2	C1	H6	110.656
Cl3	C1	H5	108.203	Cl3	C1	H6	108.203
F4	C2	H7	108.444	F4	C2	H8	108.444
H5	C1	H6	109.639	H7	C2	H8	109.672

	hartrees
Energy at 0K	-637.697135
Energy at 298.15K	-637.702188
HF Energy	-637.044180
Nuclear repulsion energy	161.006334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3028	10.57
2	A	3126	2992	26.31
3	A	3098	2966	18.10
4	A	3061	2931	28.84
5	A	1539	1473	2.11
6	A	1497	1433	10.68
7	A	1466	1404	13.87
8	A	1386	1327	30.81
9	A	1309	1253	0.68
10	A	1255	1202	1.18
11	A	1144	1095	54.84
12	A	1100	1053	33.11
13	A	1005	962	5.25
14	A	877	840	9.96
15	A	710	680	27.43
16	A	477	456	12.61
17	A	294	281	0.96
18	A	141	135	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.844	-0.296
C2	1.201	0.412	0.365
Cl3	-1.431	-0.285	0.065
F4	1.665	-0.758	-0.205
H5	-0.381	1.832	0.068
H6	0.035	0.874	-1.381
H7	1.962	1.187	0.211
H8	1.059	0.238	1.436

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5120	1.7901	2.3766	1.0934	1.0922	2.1408	2.1647
C2	1.5120		2.7388	1.3812	2.1466	2.1492	1.0979	1.0950
Cl3	1.7901	2.7388		3.1433	2.3633	2.3621	3.7018	2.8908
F4	2.3766	1.3812	3.1433		3.3119	2.5886	2.0116	2.0134
H5	1.0934	2.1466	2.3633	3.3119		1.7863	2.4344	2.5470
H6	1.0922	2.1492	2.3621	2.5886	1.7863		2.5196	3.0643
H7	2.1408	1.0979	3.7018	2.0116	2.4344	2.5196		1.7937
H8	2.1647	1.0950	2.8908	2.0134	2.5470	3.0643	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.379	C1	C2	H7	109.196
C1	C2	H8	111.264	C2	C1	Cl3	111.804
C2	C1	H5	109.912	C2	C1	H6	110.197
Cl3	C1	H5	107.626	Cl3	C1	H6	107.599
F4	C2	H7	107.927	F4	C2	H8	108.248
H5	C1	H6	109.631	H7	C2	H8	109.761

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

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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