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	hartrees
Energy at 0K	-637.089722
Energy at 298.15K	-637.094764
HF Energy	-637.089722
Nuclear repulsion energy	158.032580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	2937	21.36
2	A'	3218	2911	19.38
3	A'	1646	1489	1.96
4	A'	1622	1468	7.57
5	A'	1551	1403	4.39
6	A'	1398	1265	13.93
7	A'	1164	1053	153.06
8	A'	1138	1030	12.76
9	A'	825	747	66.60
10	A'	411	372	3.03
11	A'	266	240	12.61
12	A"	3312	2996	11.61
13	A"	3266	2955	15.60
14	A"	1413	1279	0.17
15	A"	1329	1202	3.05
16	A"	1152	1042	1.48
17	A"	852	771	0.32
18	A"	139	126	11.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.615	0.000
C2	0.996	-0.522	0.000
Cl3	-1.660	-0.051	0.000
F4	2.251	0.014	0.000
H5	0.105	1.225	0.881
H6	0.105	1.225	-0.881
H7	0.888	-1.135	0.882
H8	0.888	-1.135	-0.882

	C1	C2	Cl3	F4	H5	H6	H7	H8
C1		1.5119	1.7885	2.3297	1.0768	1.0768	2.1521	2.1521
C2	1.5119		2.6978	1.3641	2.1504	2.1504	1.0801	1.0801
Cl3	1.7885	2.6978		3.9112	2.3493	2.3493	2.9063	2.9063
F4	2.3297	1.3641	3.9112		2.6170	2.6170	1.9891	1.9891
H5	1.0768	2.1504	2.3493	2.6170		1.7619	2.4872	3.0489
H6	1.0768	2.1504	2.3493	2.6170	1.7619		3.0489	2.4872
H7	2.1521	1.0801	2.9063	1.9891	2.4872	3.0489		1.7647
H8	2.1521	1.0801	2.9063	1.9891	3.0489	2.4872	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	108.092	C1	C2	H7	111.160
C1	C2	H8	111.160	C2	C1	Cl3	109.365
C2	C1	H5	111.227	C2	C1	H6	111.227
Cl3	C1	H5	107.541	Cl3	C1	H6	107.541
F4	C2	H7	108.387	F4	C2	H8	108.387
H5	C1	H6	109.800	H7	C2	H8	109.560

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.382
2	C	-0.084
3	Cl	-0.555
4	F	-0.986
5	H	0.438
6	H	0.438
7	H	0.565
8	H	0.565

	x	y	z	Total
	0.140	0.077	0.000	0.160
CHELPG
AIM
ESP

	x	y	z
x	7.013	0.268	0.000
y	0.268	5.433	0.000
z	0.000	0.000	5.054

<r²>	132.857
(<r²>)^1/2	11.526

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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