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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	-637.935217
Energy at 298.15K	-637.940118
HF Energy	-637.085251
Nuclear repulsion energy	157.143755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3106	3028
2	A'	3072	2995
3	A'	1527	1488
4	A'	1501	1463
5	A'	1428	1392
6	A'	1282	1250
7	A'	1098	1070
8	A'	1076	1048
9	A'	790	770
10	A'	387	377
11	A'	241	235
12	A"	3172	3092
13	A"	3127	3048
14	A"	1310	1277
15	A"	1229	1198
16	A"	1064	1038
17	A"	795	775
18	A"	133	129

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	0.987	-0.527	0.000
Cl3	-1.664	-0.046	0.000
F4	2.268	0.001	0.000
H5	0.114	1.238	0.890
H6	0.114	1.238	-0.890
H7	0.862	-1.144	0.891
H8	0.862	-1.144	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5152	1.7930	2.3515	1.0871	1.0871	2.1587	2.1587
C2	1.5152		2.6933	1.3855	2.1602	2.1602	1.0906	1.0906
Cl3	1.7930	2.6933		3.9314	2.3657	2.3657	2.8947	2.8947
F4	2.3515	1.3855	3.9314		2.6383	2.6383	2.0195	2.0195
H5	1.0871	2.1602	2.3657	2.6383		1.7796	2.4962	3.0662
H6	1.0871	2.1602	2.3657	2.6383	1.7796		3.0662	2.4962
H7	2.1587	1.0906	2.8947	2.0195	2.4962	3.0662		1.7815
H8	2.1587	1.0906	2.8947	2.0195	3.0662	2.4962	1.7815

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

using model chemistry: CCSD(T)/cc-pVTZ

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	108.232	C1	C2	H7	110.814
C1	C2	H8	110.814	C2	C1	Cl3	108.711
C2	C1	H5	111.147	C2	C1	H6	111.147
Cl3	C1	H5	107.925	Cl3	C1	H6	107.925
F4	C2	H7	108.702	F4	C2	H8	108.702
H5	C1	H6	109.867	H7	C2	H8	109.516

	hartrees
Energy at 0K	-637.934213
Energy at 298.15K	-637.939220
HF Energy	-637.083950
Nuclear repulsion energy	161.145101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3157	3078
2	A	3112	3034
3	A	3093	3015
4	A	3048	2972
5	A	1510	1472
6	A	1472	1435
7	A	1436	1399
8	A	1338	1305
9	A	1282	1249
10	A	1226	1195
11	A	1130	1101
12	A	1069	1042
13	A	985	960
14	A	862	840
15	A	696	678
16	A	467	455
17	A	285	278
18	A	133	130

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.846	-0.297
C2	1.200	0.411	0.364
Cl3	-1.430	-0.285	0.065
F4	1.662	-0.759	-0.205
H5	-0.379	1.828	0.071
H6	0.030	0.878	-1.378
H7	1.959	1.185	0.215
H8	1.053	0.243	1.432

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5100	1.7924	2.3746	1.0888	1.0879	2.1354	2.1561
C2	1.5100		2.7366	1.3804	2.1418	2.1492	1.0940	1.0911
Cl3	1.7924	2.7366		3.1388	2.3596	2.3587	3.6966	2.8827
F4	2.3746	1.3804	3.1388		3.3065	2.5916	2.0107	2.0129
H5	1.0888	2.1418	2.3596	3.3065		1.7799	2.4292	2.5331
H6	1.0879	2.1492	2.3587	2.5916	1.7799		2.5198	3.0565
H7	2.1354	1.0940	3.6966	2.0107	2.4292	2.5198		1.7861
H8	2.1561	1.0911	2.8827	2.0129	2.5331	3.0565	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.403	C1	C2	H7	109.139
C1	C2	H8	110.951	C2	C1	Cl3	111.643
C2	C1	H5	109.946	C2	C1	H6	110.594
Cl3	C1	H5	107.436	Cl3	C1	H6	107.417
F4	C2	H7	108.149	F4	C2	H8	108.499
H5	C1	H6	109.716	H7	C2	H8	109.651

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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