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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	-630.829923
Energy at 298.15K
HF Energy	-630.783643
Nuclear repulsion energy	152.843079

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3386	0.10
2	A'	3305	3305	5.56
3	A'	1682	1682	0.26
4	A'	1649	1649	2.00
5	A'	1531	1531	4.75
6	A'	1379	1379	20.65
7	A'	1223	1223	12.61
8	A'	1093	1093	1.64
9	A'	883	883	24.38
10	A'	384	384	0.73
11	A'	238	238	7.31
12	A"	3510	3510	0.02
13	A"	3408	3408	5.61
14	A"	1394	1394	0.08
15	A"	1278	1278	4.39
16	A"	1121	1121	0.07
17	A"	825	825	0.61
18	A"	98	98	5.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.637	0.000
C2	1.031	-0.551	0.000
Cl3	-1.718	-0.015	0.000
F4	2.342	-0.046	0.000
H5	0.117	1.265	0.902
H6	0.117	1.265	-0.902
H7	0.853	-1.183	0.901
H8	0.853	-1.183	-0.901

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5736	1.8379	2.4400	1.1049	1.1049	2.2030	2.2030
C2	1.5736		2.8012	1.4050	2.2242	2.2242	1.1149	1.1149
Cl3	1.8379	2.8012		4.0606	2.4125	2.4125	2.9642	2.9642
F4	2.4400	1.4050	4.0606		2.7355	2.7355	2.0791	2.0791
H5	1.1049	2.2242	2.4125	2.7355		1.8040	2.5558	3.1279
H6	1.1049	2.2242	2.4125	2.7355	1.8040		3.1279	2.5558
H7	2.2030	1.1149	2.9642	2.0791	2.5558	3.1279		1.8025
H8	2.2030	1.1149	2.9642	2.0791	3.1279	2.5558	1.8025

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	109.874	C1	C2	H7	108.851
C1	C2	H8	108.851	C2	C1	Cl3	110.150
C2	C1	H5	111.061	C2	C1	H6	111.061
Cl3	C1	H5	107.500	Cl3	C1	H6	107.500
F4	C2	H7	110.666	F4	C2	H8	110.666
H5	C1	H6	109.440	H7	C2	H8	107.875

	hartrees
Energy at 0K	-630.829678
Energy at 298.15K
HF Energy	-630.783363
Nuclear repulsion energy	156.990325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3508	0.03
2	A	3394	3394	4.43
3	A	3383	3383	0.49
4	A	3287	3287	7.29
5	A	1669	1669	0.36
6	A	1632	1632	2.64
7	A	1534	1534	17.55
8	A	1441	1441	26.46
9	A	1341	1341	0.46
10	A	1293	1293	6.08
11	A	1217	1217	7.55
12	A	1123	1123	0.19
13	A	1039	1039	4.23
14	A	912	912	1.10
15	A	779	779	15.21
16	A	468	468	6.04
17	A	261	261	0.67
18	A	96	96	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.104	0.885	-0.294
C2	1.247	0.416	0.354
Cl3	-1.463	-0.300	0.066
F4	1.704	-0.785	-0.205
H5	-0.404	1.867	0.114
H6	-0.013	0.952	-1.393
H7	1.992	1.232	0.189
H8	1.099	0.306	1.454

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5710	1.8387	2.4635	1.1050	1.1050	2.1793	2.2003
C2	1.5710		2.8181	1.4019	2.2120	2.2207	1.1174	1.1151
Cl3	1.8387	2.8181		3.2151	2.4125	2.4081	3.7818	2.9766
F4	2.4635	1.4019	3.2151		3.4035	2.7164	2.0759	2.0762
H5	1.1050	2.2120	2.4125	3.4035		1.8064	2.4808	2.5487
H6	1.1050	2.2207	2.4081	2.7164	1.8064		2.5700	3.1248
H7	2.1793	1.1174	3.7818	2.0759	2.4808	2.5700		1.8045
H8	2.2003	1.1151	2.9766	2.0762	2.5487	3.1248	1.8045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	111.797	C1	C2	H7	107.115
C1	C2	H8	108.816	C2	C1	Cl3	111.241
C2	C1	H5	110.290	C2	C1	H6	110.972
Cl3	C1	H5	107.446	Cl3	C1	H6	107.132
F4	C2	H7	110.475	F4	C2	H8	110.632
H5	C1	H6	109.645	H7	C2	H8	107.859

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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