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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	-634.212906
Energy at 298.15K	-634.217683
HF Energy	-633.821397
Nuclear repulsion energy	151.980946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3131	3064
2	A'	3066	3001
3	A'	1600	1566
4	A'	1550	1517
5	A'	1460	1429
6	A'	1288	1260
7	A'	1049	1027
8	A'	1030	1009
9	A'	688	673
10	A'	347	339
11	A'	225	220
12	A"	3205	3137
13	A"	3113	3047
14	A"	1348	1320
15	A"	1233	1207
16	A"	1044	1022
17	A"	816	798
18	A"	129	127

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.650	0.000
C2	1.053	-0.464	0.000
Cl3	-1.726	-0.181	0.000
F4	2.336	0.179	0.000
H5	0.047	1.261	0.902
H6	0.047	1.261	-0.902
H7	0.950	-1.088	0.896
H8	0.950	-1.088	-0.896

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5327	1.9154	2.3834	1.0908	1.0908	2.1735	2.1735
C2	1.5327		2.7933	1.4354	2.1913	2.1913	1.0964	1.0964
Cl3	1.9154	2.7933		4.0782	2.4572	2.4572	2.9642	2.9642
F4	2.3834	1.4354	4.0782		2.6880	2.6880	2.0805	2.0805
H5	1.0908	2.1913	2.4572	2.6880		1.8039	2.5166	3.0928
H6	1.0908	2.1913	2.4572	2.6880	1.8039		3.0928	2.5166
H7	2.1735	1.0964	2.9642	2.0805	2.5166	3.0928		1.7916
H8	2.1735	1.0964	2.9642	2.0805	3.0928	2.5166	1.7916

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

using model chemistry: MP4=FULL/3-21G

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	106.786	C1	C2	H7	110.424
C1	C2	H8	110.424	C2	C1	Cl3	107.694
C2	C1	H5	112.189	C2	C1	H6	112.189
Cl3	C1	H5	106.393	Cl3	C1	H6	106.393
F4	C2	H7	109.795	F4	C2	H8	109.795
H5	C1	H6	111.558	H7	C2	H8	109.580

	hartrees
Energy at 0K	-634.212084
Energy at 298.15K	-634.216960
HF Energy	-633.820217
Nuclear repulsion energy	156.519871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3198	3130
2	A	3123	3057
3	A	3093	3027
4	A	3028	2964
5	A	1584	1550
6	A	1530	1497
7	A	1467	1436
8	A	1355	1326
9	A	1275	1248
10	A	1232	1206
11	A	1095	1072
12	A	1057	1034
13	A	960	940
14	A	850	832
15	A	604	592
16	A	441	431
17	A	275	269
18	A	117	114

Atom	x (Å)	y (Å)	z (Å)
C1	-0.024	0.916	-0.308
C2	1.245	0.417	0.375
Cl3	-1.471	-0.285	0.066
F4	1.648	-0.823	-0.208
H5	-0.339	1.888	0.076
H6	0.076	0.917	-1.395
H7	2.040	1.164	0.227
H8	1.071	0.279	1.449

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5254	1.9173	2.4145	1.0918	1.0911	2.1468	2.1664
C2	1.5254		2.8225	1.4280	2.1826	2.1796	1.1012	1.0967
Cl3	1.9173	2.8225		3.1773	2.4505	2.4435	3.8021	2.9491
F4	2.4145	1.4280	3.1773		3.3733	2.6286	2.0713	2.0724
H5	1.0918	2.1826	2.4505	3.3733		1.8103	2.4915	2.5422
H6	1.0911	2.1796	2.4435	2.6286	1.8103		2.5593	3.0800
H7	2.1468	1.1012	3.8021	2.0713	2.4915	2.5593		1.7933
H8	2.1664	1.0967	2.9491	2.0724	2.5422	3.0800	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	109.632	C1	C2	H7	108.563
C1	C2	H8	110.356	C2	C1	Cl3	109.615
C2	C1	H5	111.946	C2	C1	H6	111.749
Cl3	C1	H5	105.757	Cl3	C1	H6	105.298
F4	C2	H7	109.276	F4	C2	H8	109.635
H5	C1	H6	112.058	H7	C2	H8	109.355

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

using model chemistry: MP4=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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