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	hartrees
Energy at 0K	-638.669505
Energy at 298.15K	-638.674295
HF Energy	-638.669505
Nuclear repulsion energy	156.184760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3031	2992	18.36
2	A'	2994	2955	19.50
3	A'	1482	1462	2.41
4	A'	1462	1443	3.39
5	A'	1374	1356	2.66
6	A'	1247	1231	7.97
7	A'	1041	1027	9.18
8	A'	991	978	128.18
9	A'	732	722	44.46
10	A'	371	366	2.26
11	A'	237	234	10.82
12	A"	3097	3057	9.82
13	A"	3046	3007	14.07
14	A"	1269	1253	0.00
15	A"	1185	1170	0.90
16	A"	1034	1020	1.19
17	A"	777	767	0.79
18	A"	122	121	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	0.989	-0.531	0.000
Cl3	-1.675	-0.043	0.000
F4	2.285	0.000	0.000
H5	0.108	1.239	0.893
H6	0.108	1.239	-0.893
H7	0.875	-1.151	0.895
H8	0.875	-1.151	-0.895

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5194	1.8018	2.3685	1.0909	1.0909	2.1707	2.1707
C2	1.5194		2.7079	1.4013	2.1698	2.1698	1.0951	1.0951
Cl3	1.8018	2.7079		3.9602	2.3708	2.3708	2.9204	2.9204
F4	2.3685	1.4013	3.9602		2.6593	2.6593	2.0294	2.0294
H5	1.0909	2.1698	2.3708	2.6593		1.7860	2.5104	3.0823
H6	1.0909	2.1698	2.3708	2.6593	1.7860		3.0823	2.5104
H7	2.1707	1.0951	2.9204	2.0294	2.5104	3.0823		1.7908
H8	2.1707	1.0951	2.9204	2.0294	3.0823	2.5104	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.309	C1	C2	H7	111.216
C1	C2	H8	111.216	C2	C1	Cl3	108.946
C2	C1	H5	111.395	C2	C1	H6	111.395
Cl3	C1	H5	107.530	Cl3	C1	H6	107.530
F4	C2	H7	108.142	F4	C2	H8	108.142
H5	C1	H6	109.886	H7	C2	H8	109.706

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.348
2	C	0.393
3	Cl	-0.217
4	F	-0.426
5	H	0.160
6	H	0.160
7	H	0.138
8	H	0.138

	x	y	z	Total
	0.005	0.062	0.000	0.063
CHELPG
AIM
ESP

	x	y	z
x	7.811	0.213	0.000
y	0.213	5.873	0.000
z	0.000	0.000	5.415

<r²>	135.209
(<r²>)^1/2	11.628

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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