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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	-637.926797
Energy at 298.15K	-637.931719
HF Energy	-637.088695
Nuclear repulsion energy	157.342667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3003	13.99
2	A'	3090	2974	14.47
3	A'	1544	1486	2.29
4	A'	1523	1466	4.97
5	A'	1440	1386	4.27
6	A'	1302	1253	8.12
7	A'	1106	1064	38.71
8	A'	1075	1034	90.96
9	A'	800	770	40.00
10	A'	390	376	2.64
11	A'	245	236	10.97
12	A"	3186	3066	5.98
13	A"	3144	3026	10.11
14	A"	1321	1272	0.01
15	A"	1237	1190	1.53
16	A"	1080	1039	1.35
17	A"	804	774	0.43
18	A"	130	125	9.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	0.981	-0.529	0.000
Cl3	-1.660	-0.041	0.000
F4	2.265	-0.004	0.000
H5	0.114	1.236	0.890
H6	0.114	1.236	-0.890
H7	0.862	-1.145	0.891
H8	0.862	-1.145	-0.891

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5135	1.7884	2.3505	1.0862	1.0862	2.1591	2.1591
C2	1.5135		2.6863	1.3870	2.1585	2.1585	1.0896	1.0896
Cl3	1.7884	2.6863		3.9257	2.3603	2.3603	2.8934	2.8934
F4	2.3505	1.3870	3.9257		2.6377	2.6377	2.0162	2.0162
H5	1.0862	2.1585	2.3603	2.6377		1.7791	2.4954	3.0655
H6	1.0862	2.1585	2.3603	2.6377	1.7791		3.0655	2.4954
H7	2.1591	1.0896	2.8934	2.0162	2.4954	3.0655		1.7819
H8	2.1591	1.0896	2.8934	2.0162	3.0655	2.4954	1.7819

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

using model chemistry: QCISD/aug-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	108.186	C1	C2	H7	111.036
C1	C2	H8	111.036	C2	C1	Cl3	108.609
C2	C1	H5	111.192	C2	C1	H6	111.192
Cl3	C1	H5	107.879	Cl3	C1	H6	107.879
F4	C2	H7	108.394	F4	C2	H8	108.394
H5	C1	H6	109.962	H7	C2	H8	109.706

	hartrees
Energy at 0K	-637.925864
Energy at 298.15K	-637.930892
HF Energy	-637.087481
Nuclear repulsion energy	161.328202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3052	4.13
2	A	3130	3012	17.66
3	A	3108	2991	12.14
4	A	3068	2953	24.07
5	A	1526	1469	2.98
6	A	1496	1439	8.44
7	A	1447	1392	10.66
8	A	1356	1305	26.38
9	A	1294	1245	0.12
10	A	1239	1192	4.41
11	A	1134	1091	58.28
12	A	1079	1039	26.69
13	A	997	959	5.68
14	A	871	838	10.47
15	A	704	677	25.67
16	A	472	454	12.46
17	A	288	277	0.91
18	A	132	127	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.087	0.843	-0.298
C2	1.196	0.412	0.365
Cl3	-1.427	-0.285	0.065
F4	1.662	-0.757	-0.205
H5	-0.381	1.825	0.069
H6	0.028	0.873	-1.378
H7	1.957	1.183	0.218
H8	1.050	0.236	1.431

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5075	1.7888	2.3725	1.0880	1.0869	2.1353	2.1567
C2	1.5075		2.7309	1.3818	2.1381	2.1484	1.0927	1.0901
Cl3	1.7888	2.7309		3.1366	2.3547	2.3538	3.6917	2.8764
F4	2.3725	1.3818	3.1366		3.3037	2.5884	2.0072	2.0093
H5	1.0880	2.1381	2.3547	3.3037		1.7796	2.4292	2.5357
H6	1.0869	2.1484	2.3538	2.5884	1.7796		2.5228	3.0563
H7	2.1353	1.0927	3.6917	2.0072	2.4292	2.5228		1.7860
H8	2.1567	1.0901	2.8764	2.0093	2.5357	3.0563	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.322	C1	C2	H7	109.380
C1	C2	H8	111.233	C2	C1	Cl3	111.603
C2	C1	H5	109.872	C2	C1	H6	110.759
Cl3	C1	H5	107.354	Cl3	C1	H6	107.342
F4	C2	H7	107.848	F4	C2	H8	108.170
H5	C1	H6	109.817	H7	C2	H8	109.819

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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