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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	-637.732357
Energy at 298.15K	-637.737208
HF Energy	-637.025817
Nuclear repulsion energy	155.366842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3090	3021
2	A'	3070	3002
3	A'	1495	1461
4	A'	1475	1442
5	A'	1395	1364
6	A'	1261	1233
7	A'	1091	1067
8	A'	1016	994
9	A'	765	748
10	A'	377	369
11	A'	240	235
12	A"	3164	3093
13	A"	3132	3062
14	A"	1281	1252
15	A"	1198	1172
16	A"	1049	1026
17	A"	784	767
18	A"	128	125

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	0.989	-0.531	0.000
Cl3	-1.680	-0.053	0.000
F4	2.294	0.014	0.000
H5	0.108	1.249	0.904
H6	0.108	1.249	-0.904
H7	0.880	-1.153	0.905
H8	0.880	-1.153	-0.905

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5253	1.8135	2.3753	1.1006	1.1006	2.1845	2.1845
C2	1.5253		2.7111	1.4139	2.1821	2.1821	1.1031	1.1031
Cl3	1.8135	2.7111		3.9741	2.3890	2.3890	2.9292	2.9292
F4	2.3753	1.4139	3.9741		2.6687	2.6687	2.0437	2.0437
H5	1.1006	2.1821	2.3890	2.6687		1.8080	2.5225	3.1040
H6	1.1006	2.1821	2.3890	2.6687	1.8080		3.1040	2.5225
H7	2.1845	1.1031	2.9292	2.0437	2.5225	3.1040		1.8098
H8	2.1845	1.1031	2.9292	2.0437	3.1040	2.5225	1.8098

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

using model chemistry: QCISD(T)/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	107.766	C1	C2	H7	111.409
C1	C2	H8	111.409	C2	C1	Cl3	108.274
C2	C1	H5	111.367	C2	C1	H6	111.367
Cl3	C1	H5	107.606	Cl3	C1	H6	107.606
F4	C2	H7	107.937	F4	C2	H8	107.937
H5	C1	H6	110.446	H7	C2	H8	110.225

	hartrees
Energy at 0K	-637.731209
Energy at 298.15K	-637.736161
HF Energy	-637.024386
Nuclear repulsion energy	159.390843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3147	3078
2	A	3116	3047
3	A	3076	3008
4	A	3046	2978
5	A	1477	1445
6	A	1445	1413
7	A	1401	1370
8	A	1314	1285
9	A	1253	1225
10	A	1200	1173
11	A	1100	1076
12	A	1040	1017
13	A	969	947
14	A	842	823
15	A	676	661
16	A	456	446
17	A	282	275
18	A	128	126

Atom	x (Å)	y (Å)	z (Å)
C1	-0.086	0.855	-0.304
C2	1.205	0.423	0.372
Cl3	-1.442	-0.288	0.066
F4	1.679	-0.769	-0.207
H5	-0.387	1.848	0.066
H6	0.033	0.876	-1.399
H7	1.980	1.197	0.219
H8	1.057	0.239	1.450

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5192	1.8118	2.4000	1.1026	1.1011	2.1582	2.1822
C2	1.5192		2.7575	1.4076	2.1588	2.1708	1.1064	1.1035
Cl3	1.8118	2.7575		3.1695	2.3828	2.3823	3.7336	2.9050
F4	2.4000	1.4076	3.1695		3.3462	2.6144	2.0343	2.0368
H5	1.1026	2.1588	2.3828	3.3462		1.8077	2.4603	2.5678
H6	1.1011	2.1708	2.3823	2.6144	1.8077		2.5516	3.0934
H7	2.1582	1.1064	3.7336	2.0343	2.4603	2.5516		1.8126
H8	2.1822	1.1035	2.9050	2.0368	2.5678	3.0934	1.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.113	C1	C2	H7	109.566
C1	C2	H8	111.631	C2	C1	Cl3	111.445
C2	C1	H5	109.833	C2	C1	H6	110.869
Cl3	C1	H5	107.168	Cl3	C1	H6	107.201
F4	C2	H7	107.426	F4	C2	H8	107.790
H5	C1	H6	110.230	H7	C2	H8	110.211

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

using model chemistry: QCISD(T)/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-)