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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	-637.906631
Energy at 298.15K	-637.911561
HF Energy	-637.085493
Nuclear repulsion energy	157.441247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	2985	15.44
2	A'	3092	2954	17.04
3	A'	1542	1473	1.61
4	A'	1517	1450	5.02
5	A'	1446	1382	4.80
6	A'	1300	1242	8.83
7	A'	1111	1062	71.74
8	A'	1089	1041	48.38
9	A'	803	768	38.98
10	A'	392	374	2.56
11	A'	245	234	10.67
12	A"	3189	3047	9.30
13	A"	3145	3005	13.52
14	A"	1324	1265	0.04
15	A"	1243	1188	1.65
16	A"	1078	1030	1.90
17	A"	803	768	0.32
18	A"	132	127	9.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.620	0.000
C2	0.986	-0.528	0.000
Cl3	-1.661	-0.041	0.000
F4	2.263	-0.002	0.000
H5	0.116	1.234	0.888
H6	0.116	1.234	-0.888
H7	0.862	-1.145	0.889
H8	0.862	-1.145	-0.889

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5134	1.7880	2.3472	1.0856	1.0856	2.1564	2.1564
C2	1.5134		2.6913	1.3815	2.1562	2.1562	1.0890	1.0890
Cl3	1.7880	2.6913		3.9245	2.3609	2.3609	2.8944	2.8944
F4	2.3472	1.3815	3.9245		2.6315	2.6315	2.0145	2.0145
H5	1.0856	2.1562	2.3609	2.6315		1.7756	2.4932	3.0616
H6	1.0856	2.1562	2.3609	2.6315	1.7756		3.0616	2.4932
H7	2.1564	1.0890	2.8944	2.0145	2.4932	3.0616		1.7782
H8	2.1564	1.0890	2.8944	2.0145	3.0616	2.4932	1.7782

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

using model chemistry: QCISD/cc-pVTZ

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	108.259	C1	C2	H7	110.857
C1	C2	H8	110.857	C2	C1	Cl3	108.931
C2	C1	H5	111.054	C2	C1	H6	111.054
Cl3	C1	H5	107.984	Cl3	C1	H6	107.984
F4	C2	H7	108.677	F4	C2	H8	108.677
H5	C1	H6	109.730	H7	C2	H8	109.450

	hartrees
Energy at 0K	-637.905634
Energy at 298.15K	-637.910668
HF Energy	-637.084199
Nuclear repulsion energy	161.434610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3034	6.30
2	A	3131	2992	23.05
3	A	3112	2974	11.88
4	A	3069	2933	26.70
5	A	1525	1457	2.32
6	A	1489	1422	8.68
7	A	1453	1389	11.94
8	A	1356	1295	26.29
9	A	1297	1240	0.36
10	A	1241	1186	4.87
11	A	1146	1095	63.76
12	A	1082	1034	19.03
13	A	997	953	4.56
14	A	873	834	9.00
15	A	705	674	25.75
16	A	473	452	11.88
17	A	287	274	0.79
18	A	134	128	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.843	-0.295
C2	1.199	0.409	0.362
Cl3	-1.428	-0.284	0.064
F4	1.660	-0.757	-0.204
H5	-0.377	1.824	0.073
H6	0.029	0.878	-1.375
H7	1.955	1.183	0.213
H8	1.055	0.242	1.429

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5076	1.7886	2.3704	1.0873	1.0862	2.1315	2.1535
C2	1.5076		2.7330	1.3762	2.1374	2.1462	1.0922	1.0894
Cl3	1.7886	2.7330		3.1353	2.3557	2.3545	3.6905	2.8813
F4	2.3704	1.3762	3.1353		3.2997	2.5891	2.0061	2.0079
H5	1.0873	2.1374	2.3557	3.2997		1.7763	2.4229	2.5285
H6	1.0862	2.1462	2.3545	2.5891	1.7763		2.5151	3.0527
H7	2.1315	1.0922	3.6905	2.0061	2.4229	2.5151		1.7820
H8	2.1535	1.0894	2.8813	2.0079	2.5285	3.0527	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.480	C1	C2	H7	109.101
C1	C2	H8	111.015	C2	C1	Cl3	111.736
C2	C1	H5	109.858	C2	C1	H6	110.621
Cl3	C1	H5	107.475	Cl3	C1	H6	107.440
F4	C2	H7	108.169	F4	C2	H8	108.484
H5	C1	H6	109.621	H7	C2	H8	109.540

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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