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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	-637.760536
Energy at 298.15K	-637.765493
HF Energy	-636.995623
Nuclear repulsion energy	158.261483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	2979	10.41
2	A'	3130	2942	14.98
3	A'	1558	1464	1.39
4	A'	1529	1437	5.52
5	A'	1455	1368	5.84
6	A'	1304	1226	8.86
7	A'	1127	1060	82.31
8	A'	1108	1041	19.52
9	A'	829	779	36.82
10	A'	395	371	2.12
11	A'	245	231	9.85
12	A"	3246	3051	3.39
13	A"	3194	3002	14.84
14	A"	1341	1260	0.02
15	A"	1256	1180	1.20
16	A"	1091	1025	2.18
17	A"	811	762	0.66
18	A"	142	133	8.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.979	-0.535	0.000
Cl3	-1.650	-0.031	0.000
F4	2.249	-0.012	0.000
H5	0.127	1.230	0.887
H6	0.127	1.230	-0.887
H7	0.843	-1.153	0.888
H8	0.843	-1.153	-0.888

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5105	1.7725	2.3348	1.0862	1.0862	2.1505	2.1505
C2	1.5105		2.6774	1.3729	2.1508	2.1508	1.0900	1.0900
Cl3	1.7725	2.6774		3.8993	2.3528	2.3528	2.8745	2.8745
F4	2.3348	1.3729	3.8993		2.6136	2.6136	2.0160	2.0160
H5	1.0862	2.1508	2.3528	2.6136		1.7735	2.4877	3.0556
H6	1.0862	2.1508	2.3528	2.6136	1.7735		3.0556	2.4877
H7	2.1505	1.0900	2.8745	2.0160	2.4877	3.0556		1.7751
H8	2.1505	1.0900	2.8745	2.0160	3.0556	2.4877	1.7751

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	108.043	C1	C2	H7	110.529
C1	C2	H8	110.529	C2	C1	Cl3	109.019
C2	C1	H5	110.783	C2	C1	H6	110.783
Cl3	C1	H5	108.374	Cl3	C1	H6	108.374
F4	C2	H7	109.343	F4	C2	H8	109.343
H5	C1	H6	109.441	H7	C2	H8	109.031

	hartrees
Energy at 0K	-637.760258
Energy at 298.15K	-637.765324
HF Energy	-636.994623
Nuclear repulsion energy	162.856343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3038	2.11
2	A	3179	2988	19.63
3	A	3157	2967	7.28
4	A	3107	2920	24.30
5	A	1541	1449	2.31
6	A	1500	1410	8.62
7	A	1460	1373	13.39
8	A	1364	1282	25.04
9	A	1308	1230	1.10
10	A	1257	1182	3.79
11	A	1163	1093	56.60
12	A	1096	1031	13.30
13	A	1006	946	4.92
14	A	882	829	5.69
15	A	733	689	23.74
16	A	478	449	10.70
17	A	291	273	0.83
18	A	141	133	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.857	-0.287
C2	1.199	0.410	0.350
Cl3	-1.400	-0.284	0.065
F4	1.606	-0.773	-0.201
H5	-0.379	1.833	0.094
H6	0.022	0.907	-1.367
H7	1.967	1.168	0.169
H8	1.072	0.278	1.425

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5044	1.7733	2.3527	1.0876	1.0869	2.1283	2.1472
C2	1.5044		2.7056	1.3675	2.1404	2.1399	1.0932	1.0904
Cl3	1.7733	2.7056		3.0573	2.3507	2.3434	3.6680	2.8767
F4	2.3527	1.3675	3.0573		3.2896	2.5865	2.0088	2.0086
H5	1.0876	2.1404	2.3507	3.2896		1.7755	2.4396	2.5089
H6	1.0869	2.1399	2.3434	2.5865	1.7755		2.4919	3.0479
H7	2.1283	1.0932	3.6680	2.0088	2.4396	2.4919		1.7797
H8	2.1472	1.0904	2.8767	2.0086	2.5089	3.0479	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.926	C1	C2	H7	109.011
C1	C2	H8	110.675	C2	C1	Cl3	111.005
C2	C1	H5	110.298	C2	C1	H6	110.301
Cl3	C1	H5	108.096	Cl3	C1	H6	107.601
F4	C2	H7	108.930	F4	C2	H8	109.089
H5	C1	H6	109.467	H7	C2	H8	109.182

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

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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