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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	-637.712882
Energy at 298.15K	-637.717764
HF Energy	-637.026288
Nuclear repulsion energy	155.707336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3014	15.37
2	A'	3090	2994	14.84
3	A'	1508	1461	1.24
4	A'	1489	1443	5.32
5	A'	1413	1369	3.44
6	A'	1277	1237	9.82
7	A'	1103	1069	20.16
8	A'	1035	1003	108.19
9	A'	779	754	42.79
10	A'	382	370	2.53
11	A'	244	237	11.80
12	A"	3184	3084	8.47
13	A"	3151	3052	9.41
14	A"	1294	1253	0.02
15	A"	1212	1174	1.34
16	A"	1061	1027	1.35
17	A"	792	767	0.28
18	A"	129	125	10.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	0.988	-0.532	0.000
Cl3	-1.677	-0.049	0.000
F4	2.289	0.008	0.000
H5	0.111	1.246	0.902
H6	0.111	1.246	-0.902
H7	0.877	-1.153	0.903
H8	0.877	-1.153	-0.903

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5233	1.8082	2.3714	1.0987	1.0987	2.1806	2.1806
C2	1.5233		2.7078	1.4087	2.1776	2.1776	1.1015	1.1015
Cl3	1.8082	2.7078		3.9661	2.3842	2.3842	2.9248	2.9248
F4	2.3714	1.4087	3.9661		2.6628	2.6628	2.0388	2.0388
H5	1.0987	2.1776	2.3842	2.6628		1.8032	2.5182	3.0979
H6	1.0987	2.1776	2.3842	2.6628	1.8032		3.0979	2.5182
H7	2.1806	1.1015	2.9248	2.0388	2.5182	3.0979		1.8056
H8	2.1806	1.1015	2.9248	2.0388	3.0979	2.5182	1.8056

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

using model chemistry: QCISD/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	107.898	C1	C2	H7	111.349
C1	C2	H8	111.349	C2	C1	Cl3	108.439
C2	C1	H5	111.281	C2	C1	H6	111.281
Cl3	C1	H5	107.694	Cl3	C1	H6	107.694
F4	C2	H7	108.002	F4	C2	H8	108.002
H5	C1	H6	110.299	H7	C2	H8	110.098

	hartrees
Energy at 0K	-637.711751
Energy at 298.15K	-637.716734
HF Energy	-637.024854
Nuclear repulsion energy	159.691983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3068	5.67
2	A	3134	3036	15.59
3	A	3097	3000	17.83
4	A	3066	2970	23.31
5	A	1491	1445	2.06
6	A	1459	1414	9.04
7	A	1419	1374	9.68
8	A	1330	1289	28.97
9	A	1269	1229	0.14
10	A	1214	1176	2.77
11	A	1116	1081	43.13
12	A	1054	1021	36.49
13	A	981	951	8.80
14	A	853	826	13.18
15	A	687	666	27.11
16	A	462	448	12.97
17	A	285	276	0.90
18	A	130	126	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.851	-0.303
C2	1.203	0.421	0.370
Cl3	-1.440	-0.288	0.065
F4	1.680	-0.765	-0.206
H5	-0.387	1.843	0.069
H6	0.030	0.876	-1.396
H7	1.975	1.197	0.220
H8	1.056	0.237	1.447

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5174	1.8070	2.3964	1.1009	1.0993	2.1549	2.1781
C2	1.5174		2.7536	1.4023	2.1544	2.1684	1.1047	1.1019
Cl3	1.8070	2.7536		3.1681	2.3772	2.3778	3.7271	2.9007
F4	2.3964	1.4023	3.1681		3.3390	2.6133	2.0293	2.0319
H5	1.1009	2.1544	2.3772	3.3390		1.8036	2.4531	2.5609
H6	1.0993	2.1684	2.3778	2.6133	1.8036		2.5485	3.0887
H7	2.1549	1.1047	3.7271	2.0293	2.4531	2.5485		1.8083
H8	2.1781	1.1019	2.9007	2.0319	2.5609	3.0887	1.8083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.262	C1	C2	H7	109.533
C1	C2	H8	111.535	C2	C1	Cl3	111.557
C2	C1	H5	109.710	C2	C1	H6	110.915
Cl3	C1	H5	107.161	Cl3	C1	H6	107.282
F4	C2	H7	107.491	F4	C2	H8	107.860
H5	C1	H6	110.121	H7	C2	H8	110.065

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

using model chemistry: QCISD/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-)