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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	-637.592280
Energy at 298.15K	-637.597223
HF Energy	-636.975629
Nuclear repulsion energy	156.961170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2984	15.35
2	A'	3104	2948	19.67
3	A'	1579	1499	0.55
4	A'	1547	1469	6.03
5	A'	1473	1399	5.12
6	A'	1336	1269	15.65
7	A'	1120	1064	43.28
8	A'	1105	1050	57.45
9	A'	817	776	41.40
10	A'	393	373	2.37
11	A'	250	238	12.27
12	A"	3206	3045	11.05
13	A"	3159	3000	20.70
14	A"	1336	1269	0.01
15	A"	1255	1192	1.11
16	A"	1111	1055	2.94
17	A"	818	777	0.42
18	A"	138	132	10.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.605	0.000
C2	0.990	-0.542	0.000
Cl3	-1.668	-0.035	0.000
F4	2.267	0.010	0.000
H5	0.131	1.223	0.890
H6	0.131	1.223	-0.890
H7	0.875	-1.164	0.894
H8	0.875	-1.164	-0.894

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5153	1.7866	2.3443	1.0918	1.0918	2.1670	2.1670
C2	1.5153		2.7056	1.3923	2.1559	2.1559	1.0951	1.0951
Cl3	1.7866	2.7056		3.9357	2.3689	2.3689	2.9223	2.9223
F4	2.3443	1.3923	3.9357		2.6134	2.6134	2.0295	2.0295
H5	1.0918	2.1559	2.3689	2.6134		1.7808	2.5010	3.0722
H6	1.0918	2.1559	2.3689	2.6134	1.7808		3.0722	2.5010
H7	2.1670	1.0951	2.9223	2.0295	2.5010	3.0722		1.7876
H8	2.1670	1.0951	2.9223	2.0295	3.0722	2.5010	1.7876

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

using model chemistry: CCSD=FULL/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	107.389	C1	C2	H7	111.205
C1	C2	H8	111.205	C2	C1	Cl3	109.778
C2	C1	H5	110.516	C2	C1	H6	110.516
Cl3	C1	H5	108.343	Cl3	C1	H6	108.343
F4	C2	H7	108.773	F4	C2	H8	108.773
H5	C1	H6	109.287	H7	C2	H8	109.416

	hartrees
Energy at 0K	-637.591492
Energy at 298.15K	-637.596545
HF Energy	-636.974360
Nuclear repulsion energy	161.351361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3032	7.98
2	A	3146	2988	27.68
3	A	3127	2970	12.42
4	A	3083	2928	27.52
5	A	1564	1485	1.23
6	A	1524	1447	9.47
7	A	1474	1400	17.72
8	A	1394	1324	27.69
9	A	1309	1243	0.56
10	A	1260	1197	1.93
11	A	1154	1097	49.71
12	A	1110	1054	24.51
13	A	1015	964	4.36
14	A	890	845	8.44
15	A	720	684	24.69
16	A	478	454	12.99
17	A	293	278	0.86
18	A	141	133	2.25

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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