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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	-637.733458
Energy at 298.15K	-637.738304
HF Energy	-637.025638
Nuclear repulsion energy	155.304690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3124	3051
2	A'	3087	3015
3	A'	1569	1533
4	A'	1538	1502
5	A'	1457	1424
6	A'	1323	1292
7	A'	1108	1082
8	A'	1078	1053
9	A'	804	785
10	A'	386	377
11	A'	246	240
12	A"	3192	3118
13	A"	3145	3073
14	A"	1325	1294
15	A"	1241	1212
16	A"	1103	1077
17	A"	811	793
18	A"	139	136

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.629	0.000
C2	0.986	-0.533	0.000
Cl3	-1.680	-0.051	0.000
F4	2.296	0.012	0.000
H5	0.109	1.248	0.904
H6	0.109	1.248	-0.904
H7	0.879	-1.154	0.905
H8	0.879	-1.154	-0.905

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5246	1.8126	2.3777	1.1006	1.1006	2.1847	2.1847
C2	1.5246		2.7097	1.4185	2.1812	2.1812	1.1029	1.1029
Cl3	1.8126	2.7097		3.9766	2.3886	2.3886	2.9302	2.9302
F4	2.3777	1.4185	3.9766		2.6695	2.6695	2.0459	2.0459
H5	1.1006	2.1812	2.3886	2.6695		1.8077	2.5221	3.1038
H6	1.1006	2.1812	2.3886	2.6695	1.8077		3.1038	2.5221
H7	2.1847	1.1029	2.9302	2.0459	2.5221	3.1038		1.8104
H8	2.1847	1.1029	2.9302	2.0459	3.1038	2.5221	1.8104

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

using model chemistry: MP4/aug-cc-pVDZ

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	107.725	C1	C2	H7	111.492
C1	C2	H8	111.492	C2	C1	Cl3	108.271
C2	C1	H5	111.354	C2	C1	H6	111.354
Cl3	C1	H5	107.637	Cl3	C1	H6	107.637
F4	C2	H7	107.816	F4	C2	H8	107.816
H5	C1	H6	110.418	H7	C2	H8	110.323

	hartrees
Energy at 0K	-637.732297
Energy at 298.15K	-637.737245
HF Energy	-637.024212
Nuclear repulsion energy	159.333843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3176	3103
2	A	3131	3059
3	A	3109	3037
4	A	3064	2994
5	A	1553	1517
6	A	1515	1480
7	A	1457	1424
8	A	1381	1349
9	A	1293	1263
10	A	1246	1218
11	A	1134	1108
12	A	1096	1071
13	A	1004	981
14	A	879	859
15	A	711	694
16	A	472	461
17	A	290	284
18	A	139	136

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.854	-0.305
C2	1.203	0.426	0.372
Cl3	-1.442	-0.289	0.066
F4	1.681	-0.770	-0.206
H5	-0.389	1.849	0.063
H6	0.033	0.874	-1.399
H7	1.978	1.200	0.216
H8	1.058	0.242	1.450

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5186	1.8106	2.4029	1.1027	1.1013	2.1578	2.1827
C2	1.5186		2.7567	1.4117	2.1576	2.1698	1.1062	1.1034
Cl3	1.8106	2.7567		3.1712	2.3830	2.3817	3.7327	2.9058
F4	2.4029	1.4117	3.1712		3.3490	2.6159	2.0362	2.0388
H5	1.1027	2.1576	2.3830	3.3490		1.8072	2.4592	2.5688
H6	1.1013	2.1698	2.3817	2.6159	1.8072		2.5493	3.0933
H7	2.1578	1.1062	3.7327	2.0362	2.4592	2.5493		1.8132
H8	2.1827	1.1034	2.9058	2.0388	2.5688	3.0933	1.8132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.116	C1	C2	H7	109.582
C1	C2	H8	111.727	C2	C1	Cl3	111.498
C2	C1	H5	109.774	C2	C1	H6	110.820
Cl3	C1	H5	107.257	Cl3	C1	H6	107.238
F4	C2	H7	107.320	F4	C2	H8	107.684
H5	C1	H6	110.165	H7	C2	H8	110.299

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

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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