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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	-637.270537
Energy at 298.15K	-637.275347
HF Energy	-636.896322
Nuclear repulsion energy	152.152200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2999	9.66
2	A'	3083	2958	14.68
3	A'	1576	1513	1.53
4	A'	1543	1481	5.12
5	A'	1445	1386	2.07
6	A'	1318	1264	16.43
7	A'	1096	1051	10.68
8	A'	1018	977	52.03
9	A'	722	693	38.27
10	A'	360	345	2.95
11	A'	236	226	16.85
12	A"	3199	3070	8.42
13	A"	3141	3014	17.82
14	A"	1330	1276	0.12
15	A"	1212	1163	1.18
16	A"	1071	1028	2.23
17	A"	818	785	0.81
18	A"	122	117	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.626	0.000
C2	1.038	-0.494	0.000
Cl3	-1.728	-0.139	0.000
F4	2.340	0.148	0.000
H5	0.069	1.244	0.900
H6	0.069	1.244	-0.900
H7	0.971	-1.119	0.900
H8	0.971	-1.119	-0.900

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5267	1.8895	2.3888	1.0940	1.0940	2.1900	2.1900
C2	1.5267		2.7881	1.4523	2.1836	2.1836	1.0976	1.0976
Cl3	1.8895	2.7881		4.0783	2.4398	2.4398	3.0091	3.0091
F4	2.3888	1.4523	4.0783		2.6776	2.6776	2.0707	2.0707
H5	1.0940	2.1836	2.4398	2.6776		1.7996	2.5289	3.1040
H6	1.0940	2.1836	2.4398	2.6776	1.7996		3.1040	2.5289
H7	2.1900	1.0976	3.0091	2.0707	2.5289	3.1040		1.8004
H8	2.1900	1.0976	3.0091	2.0707	3.1040	2.5289	1.8004

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

using model chemistry: CCD/6-31G

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	106.597	C1	C2	H7	112.101
C1	C2	H8	112.101	C2	C1	Cl3	108.939
C2	C1	H5	111.806	C2	C1	H6	111.806
Cl3	C1	H5	106.669	Cl3	C1	H6	106.669
F4	C2	H7	107.791	F4	C2	H8	107.791
H5	C1	H6	110.671	H7	C2	H8	110.208

	hartrees
Energy at 0K	-637.269247
Energy at 298.15K	-637.274169
HF Energy	-636.894645
Nuclear repulsion energy	156.239627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3055	5.11
2	A	3126	2999	20.10
3	A	3109	2983	7.69
4	A	3055	2932	19.85
5	A	1558	1495	1.35
6	A	1523	1461	8.14
7	A	1449	1390	10.82
8	A	1371	1316	26.35
9	A	1270	1218	0.97
10	A	1219	1170	0.78
11	A	1113	1068	13.27
12	A	1057	1014	26.48
13	A	991	950	10.36
14	A	860	826	9.15
15	A	629	603	21.08
16	A	452	433	16.48
17	A	280	269	1.42
18	A	124	119	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	0.877	-0.315
C2	1.230	0.435	0.384
Cl3	-1.484	-0.285	0.067
F4	1.700	-0.799	-0.207
H5	-0.361	1.869	0.029
H6	0.073	0.863	-1.403
H7	2.020	1.188	0.236
H8	1.077	0.253	1.456

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5199	1.8885	2.4225	1.0960	1.0945	2.1595	2.1871
C2	1.5199		2.8253	1.4467	2.1712	2.1713	1.1012	1.0978
Cl3	1.8885	2.8253		3.2365	2.4298	2.4297	3.8042	2.9622
F4	2.4225	1.4467	3.2365		3.3798	2.6156	2.0609	2.0642
H5	1.0960	2.1712	2.4298	3.3798		1.8025	2.4847	2.5912
H6	1.0945	2.1713	2.4297	2.6156	1.8025		2.5652	3.0905
H7	2.1595	1.1012	3.8042	2.0609	2.4847	2.5652		1.8027
H8	2.1871	1.0978	2.9622	2.0642	2.5912	3.0905	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.464	C1	C2	H7	109.922
C1	C2	H8	112.335	C2	C1	Cl3	111.515
C2	C1	H5	111.161	C2	C1	H6	111.261
Cl3	C1	H5	105.924	Cl3	C1	H6	105.993
F4	C2	H7	107.186	F4	C2	H8	107.647
H5	C1	H6	110.746	H7	C2	H8	110.128

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

using model chemistry: CCD/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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