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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	-637.747051
Energy at 298.15K	-637.751907
HF Energy	-637.026012
Nuclear repulsion energy	155.537577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3094	3002
2	A'	3074	2982
3	A'	1496	1452
4	A'	1477	1433
5	A'	1398	1356
6	A'	1261	1224
7	A'	1094	1061
8	A'	1020	989
9	A'	765	742
10	A'	378	367
11	A'	241	234
12	A"	3169	3074
13	A"	3137	3043
14	A"	1283	1245
15	A"	1201	1165
16	A"	1049	1017
17	A"	785	761
18	A"	129	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.631	0.000
C2	0.987	-0.530	0.000
Cl3	-1.677	-0.053	0.000
F4	2.292	0.012	0.000
H5	0.108	1.249	0.903
H6	0.108	1.249	-0.903
H7	0.877	-1.151	0.904
H8	0.877	-1.151	-0.904

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5237	1.8117	2.3737	1.0997	1.0997	2.1819	2.1819
C2	1.5237		2.7067	1.4124	2.1800	2.1800	1.1022	1.1022
Cl3	1.8117	2.7067		3.9695	2.3872	2.3872	2.9232	2.9232
F4	2.3737	1.4124	3.9695		2.6674	2.6674	2.0420	2.0420
H5	1.0997	2.1800	2.3872	2.6674		1.8067	2.5197	3.1009
H6	1.0997	2.1800	2.3872	2.6674	1.8067		3.1009	2.5197
H7	2.1819	1.1022	2.9232	2.0420	2.5197	3.1009		1.8080
H8	2.1819	1.1022	2.9232	2.0420	3.1009	2.5197	1.8080

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

using model chemistry: QCISD(T)=FULL/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	107.831	C1	C2	H7	111.370
C1	C2	H8	111.370	C2	C1	Cl3	108.177
C2	C1	H5	111.374	C2	C1	H6	111.374
Cl3	C1	H5	107.636	Cl3	C1	H6	107.636
F4	C2	H7	107.960	F4	C2	H8	107.960
H5	C1	H6	110.469	H7	C2	H8	110.199

	hartrees
Energy at 0K	-637.745914
Energy at 298.15K	-637.750869
HF Energy	-637.024580
Nuclear repulsion energy	159.576270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3153	3059
2	A	3121	3028
3	A	3081	2989
4	A	3050	2959
5	A	1480	1435
6	A	1447	1404
7	A	1404	1362
8	A	1314	1275
9	A	1255	1218
10	A	1201	1165
11	A	1103	1070
12	A	1041	1009
13	A	970	941
14	A	843	818
15	A	676	656
16	A	457	443
17	A	282	274
18	A	128	125

Atom	x (Å)	y (Å)	z (Å)
C1	-0.085	0.855	-0.304
C2	1.203	0.422	0.372
Cl3	-1.440	-0.288	0.066
F4	1.677	-0.768	-0.207
H5	-0.387	1.847	0.066
H6	0.034	0.876	-1.398
H7	1.978	1.196	0.222
H8	1.053	0.237	1.449

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5177	1.8101	2.3975	1.1016	1.1002	2.1566	2.1796
C2	1.5177		2.7531	1.4062	2.1569	2.1687	1.1054	1.1026
Cl3	1.8101	2.7531		3.1648	2.3808	2.3805	3.7290	2.8986
F4	2.3975	1.4062	3.1648		3.3429	2.6112	2.0326	2.0350
H5	1.1016	2.1569	2.3808	3.3429		1.8065	2.4583	2.5652
H6	1.1002	2.1687	2.3805	2.6112	1.8065		2.5505	3.0901
H7	2.1566	1.1054	3.7290	2.0326	2.4583	2.5505		1.8108
H8	2.1796	1.1026	2.8986	2.0350	2.5652	3.0901	1.8108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.106	C1	C2	H7	109.602
C1	C2	H8	111.586	C2	C1	Cl3	111.344
C2	C1	H5	109.848	C2	C1	H6	110.870
Cl3	C1	H5	107.189	Cl3	C1	H6	107.237
F4	C2	H7	107.450	F4	C2	H8	107.803
H5	C1	H6	110.259	H7	C2	H8	110.192

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

using model chemistry: QCISD(T)=FULL/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-)