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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	-638.523359
Energy at 298.15K	-638.528245
HF Energy	-638.237960
Nuclear repulsion energy	157.106672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2994	14.53
2	A'	3089	2964	14.18
3	A'	1534	1471	2.78
4	A'	1511	1450	4.46
5	A'	1422	1364	3.23
6	A'	1287	1235	7.93
7	A'	1089	1045	15.09
8	A'	1040	998	118.39
9	A'	777	746	42.89
10	A'	385	369	2.56
11	A'	243	233	11.15
12	A"	3182	3053	5.40
13	A"	3140	3012	9.91
14	A"	1313	1260	0.00
15	A"	1224	1174	1.34
16	A"	1068	1025	1.33
17	A"	802	769	0.69
18	A"	127	122	9.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	0.984	-0.525	0.000
Cl3	-1.665	-0.049	0.000
F4	2.271	0.009	0.000
H5	0.109	1.232	0.888
H6	0.109	1.232	-0.888
H7	0.872	-1.141	0.889
H8	0.872	-1.141	-0.889

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5094	1.7939	2.3515	1.0839	1.0839	2.1561	2.1561
C2	1.5094		2.6911	1.3936	2.1540	2.1540	1.0873	1.0873
Cl3	1.7939	2.6911		3.9361	2.3613	2.3613	2.9012	2.9012
F4	2.3515	1.3936	3.9361		2.6372	2.6372	2.0176	2.0176
H5	1.0839	2.1540	2.3613	2.6372		1.7752	2.4918	3.0606
H6	1.0839	2.1540	2.3613	2.6372	1.7752		3.0606	2.4918
H7	2.1561	1.0873	2.9012	2.0176	2.4918	3.0606		1.7790
H8	2.1561	1.0873	2.9012	2.0176	3.0606	2.4918	1.7790

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

using model chemistry: B2PLYP=FULL/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	108.127	C1	C2	H7	111.221
C1	C2	H8	111.221	C2	C1	Cl3	108.804
C2	C1	H5	111.264	C2	C1	H6	111.264
Cl3	C1	H5	107.708	Cl3	C1	H6	107.708
F4	C2	H7	108.190	F4	C2	H8	108.190
H5	C1	H6	109.953	H7	C2	H8	109.779

	hartrees
Energy at 0K	-638.522594
Energy at 298.15K	-638.527590
HF Energy	-638.237112
Nuclear repulsion energy	160.924239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3038	3.64
2	A	3124	2997	17.44
3	A	3106	2980	11.08
4	A	3063	2938	24.55
5	A	1515	1453	4.14
6	A	1483	1423	8.70
7	A	1431	1373	9.26
8	A	1341	1287	27.08
9	A	1283	1231	0.29
10	A	1228	1178	3.69
11	A	1110	1065	46.23
12	A	1061	1018	42.35
13	A	984	944	7.73
14	A	859	825	12.20
15	A	684	656	28.49
16	A	468	449	12.88
17	A	288	276	1.06
18	A	129	124	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.084	0.838	-0.299
C2	1.194	0.414	0.367
Cl3	-1.437	-0.284	0.064
F4	1.679	-0.754	-0.204
H5	-0.377	1.820	0.059
H6	0.031	0.861	-1.378
H7	1.948	1.190	0.224
H8	1.048	0.234	1.430

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5024	1.7946	2.3772	1.0859	1.0847	2.1274	2.1531
C2	1.5024		2.7390	1.3871	2.1309	2.1434	1.0910	1.0879
Cl3	1.7946	2.7390		3.1628	2.3558	2.3548	3.6952	2.8825
F4	2.3772	1.3871	3.1628		3.3048	2.5885	2.0084	2.0102
H5	1.0859	2.1309	2.3558	3.3048		1.7750	2.4141	2.5350
H6	1.0847	2.1434	2.3548	2.5885	1.7750		2.5191	3.0508
H7	2.1274	1.0910	3.6952	2.0084	2.4141	2.5191		1.7823
H8	2.1531	1.0879	2.8825	2.0102	2.5350	3.0508	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.651	C1	C2	H7	109.204
C1	C2	H8	111.441	C2	C1	Cl3	112.051
C2	C1	H5	109.786	C2	C1	H6	110.859
Cl3	C1	H5	107.164	Cl3	C1	H6	107.150
F4	C2	H7	107.687	F4	C2	H8	108.012
H5	C1	H6	109.722	H7	C2	H8	109.765

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

using model chemistry: B2PLYP=FULL/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-)