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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	-637.826880
Energy at 298.15K	-637.831871
HF Energy	-637.052360
Nuclear repulsion energy	157.535492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	17.66
2	A'	3128	3128	18.95
3	A'	1548	1548	0.93
4	A'	1521	1521	6.51
5	A'	1480	1480	5.56
6	A'	1346	1346	17.22
7	A'	1137	1137	105.85
8	A'	1109	1109	10.14
9	A'	832	832	38.75
10	A'	399	399	2.94
11	A'	252	252	11.05
12	A"	3226	3226	13.30
13	A"	3183	3183	16.91
14	A"	1346	1346	0.73
15	A"	1267	1267	1.19
16	A"	1109	1109	4.84
17	A"	817	817	0.24
18	A"	143	143	9.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.986	-0.537	0.000
Cl3	-1.661	-0.028	0.000
F4	2.260	-0.014	0.000
H5	0.130	1.228	0.890
H6	0.130	1.228	-0.890
H7	0.860	-1.155	0.891
H8	0.860	-1.155	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5170	1.7815	2.3463	1.0883	1.0883	2.1605	2.1605
C2	1.5170		2.6961	1.3771	2.1543	2.1543	1.0918	1.0918
Cl3	1.7815	2.6961		3.9215	2.3621	2.3621	2.9014	2.9014
F4	2.3463	1.3771	3.9215		2.6215	2.6215	2.0145	2.0145
H5	1.0883	2.1543	2.3621	2.6215		1.7798	2.4924	3.0633
H6	1.0883	2.1543	2.3621	2.6215	1.7798		3.0633	2.4924
H7	2.1605	1.0918	2.9014	2.0145	2.4924	3.0633		1.7820
H8	2.1605	1.0918	2.9014	2.0145	3.0633	2.4924	1.7820

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

using model chemistry: MP3=FULL/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	108.238	C1	C2	H7	110.765
C1	C2	H8	110.765	C2	C1	Cl3	109.384
C2	C1	H5	110.485	C2	C1	H6	110.485
Cl3	C1	H5	108.358	Cl3	C1	H6	108.358
F4	C2	H7	108.815	F4	C2	H8	108.815
H5	C1	H6	109.714	H7	C2	H8	109.391

	hartrees
Energy at 0K	-637.826036
Energy at 298.15K	-637.831128
HF Energy	-637.051152
Nuclear repulsion energy	161.631596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3213	8.93
2	A	3170	3170	27.29
3	A	3149	3149	13.33
4	A	3107	3107	27.28
5	A	1536	1536	3.11
6	A	1493	1493	14.62
7	A	1477	1477	10.56
8	A	1394	1394	32.17
9	A	1321	1321	0.48
10	A	1265	1265	2.19
11	A	1170	1170	69.57
12	A	1110	1110	17.78
13	A	1014	1014	3.92
14	A	886	886	8.65
15	A	730	730	25.60
16	A	480	480	11.96
17	A	295	295	0.87
18	A	144	144	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.842	-0.294
C2	1.200	0.408	0.361
Cl3	-1.425	-0.284	0.065
F4	1.655	-0.757	-0.204
H5	-0.376	1.827	0.076
H6	0.034	0.877	-1.376
H7	1.956	1.184	0.205
H8	1.058	0.243	1.431

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5113	1.7821	2.3688	1.0900	1.0889	2.1348	2.1578
C2	1.5113		2.7305	1.3724	2.1394	2.1438	1.0948	1.0921
Cl3	1.7821	2.7305		3.1269	2.3571	2.3554	3.6887	2.8826
F4	2.3688	1.3724	3.1269		3.2980	2.5823	2.0065	2.0078
H5	1.0900	2.1394	2.3571	3.2980		1.7824	2.4226	2.5300
H6	1.0889	2.1438	2.3554	2.5823	1.7824		2.5080	3.0544
H7	2.1348	1.0948	3.6887	2.0065	2.4226	2.5080		1.7877
H8	2.1578	1.0921	2.8826	2.0078	2.5300	3.0544	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.364	C1	C2	H7	108.956
C1	C2	H8	110.933	C2	C1	Cl3	111.745
C2	C1	H5	109.600	C2	C1	H6	110.008
Cl3	C1	H5	107.870	Cl3	C1	H6	107.795
F4	C2	H7	108.306	F4	C2	H8	108.572
H5	C1	H6	109.773	H7	C2	H8	109.665

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

using model chemistry: MP3=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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