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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	-637.796656
Energy at 298.15K	-637.801641
HF Energy	-637.052131
Nuclear repulsion energy	157.590866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2988	18.27
2	A'	3123	2962	17.66
3	A'	1539	1460	0.78
4	A'	1512	1434	5.61
5	A'	1465	1390	5.07
6	A'	1337	1269	16.68
7	A'	1118	1061	39.16
8	A'	1096	1040	71.83
9	A'	832	789	38.11
10	A'	397	376	2.80
11	A'	250	237	11.03
12	A"	3224	3058	12.10
13	A"	3187	3023	14.39
14	A"	1339	1270	0.49
15	A"	1259	1194	0.88
16	A"	1106	1050	4.98
17	A"	818	776	0.39
18	A"	146	138	9.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.614	0.000
C2	0.979	-0.540	0.000
Cl3	-1.659	-0.024	0.000
F4	2.262	-0.020	0.000
H5	0.134	1.227	0.890
H6	0.134	1.227	-0.890
H7	0.850	-1.157	0.892
H8	0.850	-1.157	-0.892

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5136	1.7772	2.3491	1.0889	1.0889	2.1571	2.1571
C2	1.5136		2.6879	1.3846	2.1515	2.1515	1.0916	1.0916
Cl3	1.7772	2.6879		3.9208	2.3599	2.3599	2.8935	2.8935
F4	2.3491	1.3846	3.9208		2.6220	2.6220	2.0204	2.0204
H5	1.0889	2.1515	2.3599	2.6220		1.7805	2.4887	3.0608
H6	1.0889	2.1515	2.3599	2.6220	1.7805		3.0608	2.4887
H7	2.1571	1.0916	2.8935	2.0204	2.4887	3.0608		1.7832
H8	2.1571	1.0916	2.8935	2.0204	3.0608	2.4887	1.7832

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

using model chemistry: MP2=FULL/6-311G**

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	108.212	C1	C2	H7	110.746
C1	C2	H8	110.746	C2	C1	Cl3	109.270
C2	C1	H5	110.462	C2	C1	H6	110.462
Cl3	C1	H5	108.455	Cl3	C1	H6	108.455
F4	C2	H7	108.780	F4	C2	H8	108.780
H5	C1	H6	109.685	H7	C2	H8	109.522

	hartrees
Energy at 0K	-637.795814
Energy at 298.15K	-637.800902
HF Energy	-637.050919
Nuclear repulsion energy	161.720679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3208	3043	7.59
2	A	3172	3009	22.36
3	A	3136	2975	16.11
4	A	3101	2942	26.92
5	A	1527	1448	2.62
6	A	1482	1406	12.83
7	A	1464	1389	11.12
8	A	1384	1313	31.08
9	A	1312	1244	0.70
10	A	1257	1193	1.02
11	A	1149	1090	55.33
12	A	1102	1046	29.30
13	A	1011	959	5.35
14	A	879	834	9.16
15	A	732	695	25.16
16	A	478	453	11.57
17	A	297	281	0.91
18	A	146	139	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.094	0.842	-0.295
C2	1.195	0.414	0.360
Cl3	-1.421	-0.285	0.065
F4	1.654	-0.759	-0.202
H5	-0.380	1.828	0.073
H6	0.032	0.875	-1.377
H7	1.950	1.190	0.199
H8	1.053	0.253	1.431

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5077	1.7774	2.3716	1.0909	1.0897	2.1315	2.1542
C2	1.5077		2.7236	1.3795	2.1359	2.1407	1.0948	1.0921
Cl3	1.7774	2.7236		3.1220	2.3550	2.3526	3.6820	2.8767
F4	2.3716	1.3795	3.1220		3.3022	2.5849	2.0121	2.0129
H5	1.0909	2.1359	2.3550	3.3022		1.7832	2.4193	2.5254
H6	1.0897	2.1407	2.3526	2.5849	1.7832		2.5022	3.0519
H7	2.1315	1.0948	3.6820	2.0121	2.4193	2.5022		1.7893
H8	2.1542	1.0921	2.8767	2.0129	2.5254	3.0519	1.7893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.376	C1	C2	H7	108.939
C1	C2	H8	110.900	C2	C1	Cl3	111.748
C2	C1	H5	109.514	C2	C1	H6	109.970
Cl3	C1	H5	107.978	Cl3	C1	H6	107.866
F4	C2	H7	108.274	F4	C2	H8	108.502
H5	C1	H6	109.719	H7	C2	H8	109.809

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

using model chemistry: MP2=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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