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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	-637.612606
Energy at 298.15K	-637.617537
HF Energy	-637.009584
Nuclear repulsion energy	156.743603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	2992	16.47
2	A'	3113	2965	20.88
3	A'	1522	1450	0.56
4	A'	1498	1427	5.13
5	A'	1431	1363	6.66
6	A'	1285	1224	11.60
7	A'	1113	1060	44.09
8	A'	1088	1036	64.90
9	A'	817	778	37.27
10	A'	390	372	2.33
11	A'	244	232	10.79
12	A"	3220	3067	11.51
13	A"	3181	3030	18.04
14	A"	1309	1246	0.04
15	A"	1228	1170	1.45
16	A"	1071	1020	2.63
17	A"	802	764	0.39
18	A"	139	133	9.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.616	0.000
C2	0.988	-0.538	0.000
Cl3	-1.667	-0.031	0.000
F4	2.272	-0.010	0.000
H5	0.129	1.239	0.897
H6	0.129	1.239	-0.897
H7	0.854	-1.163	0.898
H8	0.854	-1.163	-0.898

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5196	1.7885	2.3567	1.0997	1.0997	2.1681	2.1681
C2	1.5196		2.7036	1.3883	2.1683	2.1683	1.1022	1.1022
Cl3	1.7885	2.7036		3.9394	2.3758	2.3758	2.9063	2.9063
F4	2.3567	1.3883	3.9394		2.6376	2.6376	2.0361	2.0361
H5	1.0997	2.1683	2.3758	2.6376		1.7939	2.5087	3.0850
H6	1.0997	2.1683	2.3758	2.6376	1.7939		3.0850	2.5087
H7	2.1681	1.1022	2.9063	2.0361	2.5087	3.0850		1.7969
H8	2.1681	1.1022	2.9063	2.0361	3.0850	2.5087	1.7969

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

using model chemistry: MP2/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	108.194	C1	C2	H7	110.564
C1	C2	H8	110.564	C2	C1	Cl3	109.358
C2	C1	H5	110.735	C2	C1	H6	110.735
Cl3	C1	H5	108.321	Cl3	C1	H6	108.321
F4	C2	H7	109.141	F4	C2	H8	109.141
H5	C1	H6	109.304	H7	C2	H8	109.205

	hartrees
Energy at 0K	-637.611617
Energy at 298.15K	-637.616651
HF Energy	-637.008194
Nuclear repulsion energy	160.863002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3206	3053	6.88
2	A	3165	3015	25.85
3	A	3129	2980	15.03
4	A	3090	2943	29.83
5	A	1505	1434	2.24
6	A	1466	1396	10.51
7	A	1438	1370	15.87
8	A	1343	1280	28.25
9	A	1286	1224	0.59
10	A	1230	1171	3.35
11	A	1145	1091	57.86
12	A	1078	1026	20.56
13	A	995	948	5.73
14	A	866	825	8.76
15	A	718	684	24.69
16	A	469	447	11.28
17	A	290	276	0.80
18	A	137	131	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.849	-0.293
C2	1.204	0.414	0.358
Cl3	-1.427	-0.286	0.065
F4	1.656	-0.767	-0.202
H5	-0.383	1.843	0.080
H6	0.027	0.890	-1.387
H7	1.966	1.198	0.193
H8	1.065	0.264	1.441

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5138	1.7895	2.3815	1.1011	1.1003	2.1424	2.1650
C2	1.5138		2.7388	1.3827	2.1535	2.1580	1.1052	1.1026
Cl3	1.7895	2.7388		3.1319	2.3715	2.3675	3.7057	2.8994
F4	2.3815	1.3827	3.1319		3.3236	2.6082	2.0276	2.0285
H5	1.1011	2.1535	2.3715	3.3236		1.7965	2.4384	2.5375
H6	1.1003	2.1580	2.3675	2.6082	1.7965		2.5201	3.0768
H7	2.1424	1.1052	3.7057	2.0276	2.4384	2.5201		1.8005
H8	2.1650	1.1026	2.8994	2.0285	2.5375	3.0768	1.8005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.527	C1	C2	H7	108.771
C1	C2	H8	110.693	C2	C1	Cl3	111.740
C2	C1	H5	109.876	C2	C1	H6	110.279
Cl3	C1	H5	107.867	Cl3	C1	H6	107.620
F4	C2	H7	108.654	F4	C2	H8	108.886
H5	C1	H6	109.383	H7	C2	H8	109.274

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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