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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	-634.167024
Energy at 298.15K	-634.171852
HF Energy	-633.822244
Nuclear repulsion energy	152.627920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3041	5.99
2	A'	3129	2986	15.87
3	A'	1627	1553	0.65
4	A'	1577	1505	6.17
5	A'	1484	1417	3.77
6	A'	1316	1256	15.84
7	A'	1070	1021	46.80
8	A'	1053	1005	4.59
9	A'	712	679	39.48
10	A'	355	339	1.71
11	A'	229	219	15.03
12	A"	3262	3114	3.44
13	A"	3182	3037	21.89
14	A"	1373	1311	0.26
15	A"	1254	1197	1.01
16	A"	1068	1019	1.54
17	A"	831	794	1.45
18	A"	131	125	11.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.046	-0.470	0.000
Cl3	-1.720	-0.168	0.000
F4	2.329	0.167	0.000
H5	0.054	1.253	0.897
H6	0.054	1.253	-0.897
H7	0.944	-1.091	0.892
H8	0.944	-1.091	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5270	1.9014	2.3772	1.0868	1.0868	2.1657	2.1657
C2	1.5270		2.7825	1.4322	2.1810	2.1810	1.0915	1.0915
Cl3	1.9014	2.7825		4.0629	2.4440	2.4440	2.9567	2.9567
F4	2.3772	1.4322	4.0629		2.6756	2.6756	2.0727	2.0727
H5	1.0868	2.1810	2.4440	2.6756		1.7949	2.5067	3.0798
H6	1.0868	2.1810	2.4440	2.6756	1.7949		3.0798	2.5067
H7	2.1657	1.0915	2.9567	2.0727	2.5067	3.0798		1.7837
H8	2.1657	1.0915	2.9567	2.0727	3.0798	2.5067	1.7837

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

using model chemistry: MP2/3-21G

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	106.855	C1	C2	H7	110.492
C1	C2	H8	110.492	C2	C1	Cl3	108.013
C2	C1	H5	112.014	C2	C1	H6	112.014
Cl3	C1	H5	106.548	Cl3	C1	H6	106.548
F4	C2	H7	109.691	F4	C2	H8	109.691
H5	C1	H6	111.338	H7	C2	H8	109.580

	hartrees
Energy at 0K	-634.166189
Energy at 298.15K	-634.171120
HF Energy	-633.821088
Nuclear repulsion energy	157.221001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3106	1.68
2	A	3179	3034	10.15
3	A	3159	3015	15.29
4	A	3093	2953	21.88
5	A	1610	1537	1.16
6	A	1555	1484	8.47
7	A	1491	1423	12.61
8	A	1383	1321	25.04
9	A	1300	1241	2.12
10	A	1256	1199	0.99
11	A	1116	1065	20.07
12	A	1078	1029	20.86
13	A	982	937	4.74
14	A	867	827	2.77
15	A	627	599	23.50
16	A	450	429	14.15
17	A	280	267	1.28
18	A	120	114	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.029	0.909	-0.306
C2	1.239	0.419	0.371
Cl3	-1.464	-0.284	0.066
F4	1.643	-0.820	-0.206
H5	-0.341	1.879	0.073
H6	0.072	0.912	-1.389
H7	2.029	1.164	0.216
H8	1.074	0.286	1.443

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5192	1.9025	2.4071	1.0879	1.0872	2.1386	2.1590
C2	1.5192		2.8098	1.4254	2.1723	2.1687	1.0962	1.0920
Cl3	1.9025	2.8098		3.1641	2.4375	2.4299	3.7839	2.9425
F4	2.4071	1.4254	3.1641		3.3616	2.6202	2.0643	2.0651
H5	1.0879	2.1723	2.4375	3.3616		1.8011	2.4800	2.5328
H6	1.0872	2.1687	2.4299	2.6202	1.8011		2.5432	3.0676
H7	2.1386	1.0962	3.7839	2.0643	2.4800	2.5432		1.7853
H8	2.1590	1.0920	2.9425	2.0651	2.5328	3.0676	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.623	C1	C2	H7	108.633
C1	C2	H8	110.486	C2	C1	Cl3	109.904
C2	C1	H5	111.804	C2	C1	H6	111.548
Cl3	C1	H5	105.966	Cl3	C1	H6	105.463
F4	C2	H7	109.205	F4	C2	H8	109.522
H5	C1	H6	111.797	H7	C2	H8	109.349

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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