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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	-634.198963
Energy at 298.15K	-634.203747
HF Energy	-633.821658
Nuclear repulsion energy	152.123657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3036	5.97
2	A'	3072	2977	15.87
3	A'	1601	1552	0.73
4	A'	1551	1503	6.00
5	A'	1461	1416	3.63
6	A'	1290	1250	15.65
7	A'	1060	1027	45.23
8	A'	1033	1002	4.58
9	A'	691	669	39.85
10	A'	349	338	1.81
11	A'	227	220	14.99
12	A"	3204	3106	4.03
13	A"	3117	3021	21.98
14	A"	1350	1308	0.22
15	A"	1236	1198	1.07
16	A"	1047	1015	1.41
17	A"	818	793	1.24
18	A"	127	123	12.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	1.053	-0.464	0.000
Cl3	-1.725	-0.179	0.000
F4	2.334	0.176	0.000
H5	0.047	1.261	0.901
H6	0.047	1.261	-0.901
H7	0.951	-1.088	0.895
H8	0.951	-1.088	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5325	1.9133	2.3816	1.0904	1.0904	2.1736	2.1736
C2	1.5325		2.7917	1.4322	2.1912	2.1912	1.0957	1.0957
Cl3	1.9133	2.7917		4.0739	2.4546	2.4546	2.9644	2.9644
F4	2.3816	1.4322	4.0739		2.6873	2.6873	2.0758	2.0758
H5	1.0904	2.1912	2.4546	2.6873		1.8028	2.5170	3.0925
H6	1.0904	2.1912	2.4546	2.6873	1.8028		3.0925	2.5170
H7	2.1736	1.0957	2.9644	2.0758	2.5170	3.0925		1.7907
H8	2.1736	1.0957	2.9644	2.0758	3.0925	2.5170	1.7907

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

using model chemistry: QCISD/3-21G

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	106.845	C1	C2	H7	110.489
C1	C2	H8	110.489	C2	C1	Cl3	107.718
C2	C1	H5	112.221	C2	C1	H6	112.221
Cl3	C1	H5	106.366	Cl3	C1	H6	106.366
F4	C2	H7	109.687	F4	C2	H8	109.687
H5	C1	H6	111.519	H7	C2	H8	109.603

	hartrees
Energy at 0K	-634.198142
Energy at 298.15K	-634.203028
HF Energy	-633.820496
Nuclear repulsion energy	156.703676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3198	3100	2.23
2	A	3127	3030	8.53
3	A	3096	3001	17.12
4	A	3034	2940	23.01
5	A	1585	1536	1.12
6	A	1530	1483	7.85
7	A	1469	1424	12.01
8	A	1358	1316	24.02
9	A	1280	1241	2.30
10	A	1236	1198	1.18
11	A	1101	1067	22.32
12	A	1062	1029	16.81
13	A	965	935	3.99
14	A	854	828	2.62
15	A	606	588	23.09
16	A	443	430	14.47
17	A	276	267	1.27
18	A	117	113	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.914	-0.308
C2	1.244	0.416	0.376
Cl3	-1.470	-0.284	0.066
F4	1.646	-0.821	-0.209
H5	-0.339	1.887	0.072
H6	0.077	0.913	-1.394
H7	2.041	1.161	0.229
H8	1.072	0.275	1.449

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5245	1.9146	2.4097	1.0912	1.0907	2.1475	2.1669
C2	1.5245		2.8202	1.4255	2.1822	2.1781	1.1004	1.0961
Cl3	1.9146	2.8202		3.1742	2.4474	2.4405	3.7999	2.9471
F4	2.4097	1.4255	3.1742		3.3688	2.6217	2.0673	2.0687
H5	1.0912	2.1822	2.4474	3.3688		1.8090	2.4927	2.5458
H6	1.0907	2.1781	2.4405	2.6217	1.8090		2.5602	3.0791
H7	2.1475	1.1004	3.7999	2.0673	2.4927	2.5602		1.7922
H8	2.1669	1.0961	2.9471	2.0687	2.5458	3.0791	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.497	C1	C2	H7	108.722
C1	C2	H8	110.496	C2	C1	Cl3	109.662
C2	C1	H5	112.018	C2	C1	H6	111.714
Cl3	C1	H5	105.741	Cl3	C1	H6	105.282
F4	C2	H7	109.185	F4	C2	H8	109.557
H5	C1	H6	112.005	H7	C2	H8	109.362

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

using model chemistry: QCISD/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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