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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	-637.636539
Energy at 298.15K	-637.641494
HF Energy	-636.991741
Nuclear repulsion energy	157.198748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	2983	15.14
2	A'	3177	2959	16.43
3	A'	1578	1470	0.74
4	A'	1550	1444	5.84
5	A'	1475	1374	4.75
6	A'	1347	1255	17.43
7	A'	1125	1048	33.07
8	A'	1090	1016	94.17
9	A'	824	767	39.79
10	A'	395	368	3.07
11	A'	251	234	13.25
12	A"	3275	3051	9.22
13	A"	3240	3019	11.56
14	A"	1340	1249	0.10
15	A"	1254	1168	1.36
16	A"	1111	1035	2.53
17	A"	819	763	0.20
18	A"	134	125	11.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.612	0.000
C2	0.978	-0.542	0.000
Cl3	-1.665	-0.029	0.000
F4	2.269	-0.007	0.000
H5	0.132	1.222	0.886
H6	0.132	1.222	-0.886
H7	0.871	-1.156	0.890
H8	0.871	-1.156	-0.890

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5131	1.7837	2.3521	1.0839	1.0839	2.1627	2.1627
C2	1.5131		2.6923	1.3970	2.1483	2.1483	1.0865	1.0865
Cl3	1.7837	2.6923		3.9337	2.3617	2.3617	2.9139	2.9139
F4	2.3521	1.3970	3.9337		2.6202	2.6202	2.0167	2.0167
H5	1.0839	2.1483	2.3617	2.6202		1.7722	2.4908	3.0591
H6	1.0839	2.1483	2.3617	2.6202	1.7722		3.0591	2.4908
H7	2.1627	1.0865	2.9139	2.0167	2.4908	3.0591		1.7796
H8	2.1627	1.0865	2.9139	2.0167	3.0591	2.4908	1.7796

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

using model chemistry: MP3=FULL/6-31+G**

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	107.783	C1	C2	H7	111.539
C1	C2	H8	111.539	C2	C1	Cl3	109.228
C2	C1	H5	110.540	C2	C1	H6	110.540
Cl3	C1	H5	108.406	Cl3	C1	H6	108.406
F4	C2	H7	107.931	F4	C2	H8	107.931
H5	C1	H6	109.665	H7	C2	H8	109.958

	hartrees
Energy at 0K	-637.635567
Energy at 298.15K	-637.640632
HF Energy	-636.990131
Nuclear repulsion energy	161.386445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3033	6.39
2	A	3225	3005	17.32
3	A	3185	2967	15.98
4	A	3156	2940	23.15
5	A	1562	1455	1.28
6	A	1523	1419	9.73
7	A	1473	1373	16.82
8	A	1403	1307	34.12
9	A	1313	1223	0.52
10	A	1259	1173	1.81
11	A	1151	1072	51.33
12	A	1104	1028	36.14
13	A	1017	948	6.20
14	A	886	825	12.34
15	A	728	678	24.75
16	A	479	446	13.69
17	A	293	273	0.89
18	A	138	129	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.093	0.843	-0.297
C2	1.196	0.422	0.363
Cl3	-1.423	-0.285	0.065
F4	1.655	-0.765	-0.203
H5	-0.379	1.826	0.066
H6	0.034	0.878	-1.374
H7	1.958	1.181	0.195
H8	1.067	0.254	1.429

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5074	1.7821	2.3765	1.0862	1.0847	2.1362	2.1610
C2	1.5074		2.7288	1.3923	2.1305	2.1384	1.0892	1.0870
Cl3	1.7821	2.7288		3.1264	2.3558	2.3552	3.6882	2.8893
F4	2.3765	1.3923	3.1264		3.3046	2.5878	2.0092	2.0111
H5	1.0862	2.1305	2.3558	3.3046		1.7726	2.4282	2.5339
H6	1.0847	2.1384	2.3552	2.5878	1.7726		2.5015	3.0513
H7	2.1362	1.0892	3.6882	2.0092	2.4282	2.5015		1.7826
H8	2.1610	1.0870	2.8893	2.0111	2.5339	3.0513	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.015	C1	C2	H7	109.657
C1	C2	H8	111.785	C2	C1	Cl3	111.837
C2	C1	H5	109.390	C2	C1	H6	110.106
Cl3	C1	H5	107.970	Cl3	C1	H6	108.003
F4	C2	H7	107.499	F4	C2	H8	107.781
H5	C1	H6	109.481	H7	C2	H8	109.995

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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