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	hartrees
Energy at 0K	-638.578562
Energy at 298.15K	-638.583337
HF Energy	-638.578562
Nuclear repulsion energy	162.873797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3059	13.93
2	A	3061	3036	13.86
3	A	3034	3009	20.67
4	A	2990	2966	7.98
5	A	1479	1467	1.56
6	A	1475	1463	4.04
7	A	1402	1391	16.65
8	A	1357	1346	14.01
9	A	1277	1267	55.66
10	A	1120	1111	83.56
11	A	1096	1087	43.63
12	A	1012	1004	26.68
13	A	884	877	51.38
14	A	621	616	81.68
15	A	456	452	12.76
16	A	350	348	2.48
17	A	309	306	2.06
18	A	257	255	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.101	0.387
C2	1.277	-1.050	-0.112
H3	0.434	0.208	1.483
F4	0.863	1.295	-0.164
Cl5	-1.343	-0.128	-0.056
H6	1.213	-1.121	-1.208
H7	2.326	-0.861	0.173
H8	0.956	-2.006	0.328

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5244	1.1013	1.3902	1.8253	2.1632	2.1525	2.1777
C2	1.5244		2.1996	2.3822	2.7790	1.1004	1.1026	1.1003
H3	1.1013	2.1996		2.0200	2.3750	3.1007	2.5376	2.5515
F4	1.3902	2.3822	2.0200		2.6282	2.6547	2.6267	3.3393
Cl5	1.8253	2.7790	2.3750	2.6282		2.9747	3.7486	2.9942
H6	2.1632	1.1004	3.1007	2.6547	2.9747		1.7920	1.7917
H7	2.1525	1.1026	2.5376	2.6267	3.7486	1.7920		1.7921
H8	2.1777	1.1003	2.5515	3.3393	2.9942	1.7917	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.951	C1	C2	H7	108.988
C1	C2	H8	111.105	C2	C1	H3	112.812
C2	C1	F4	109.555	C2	C1	Cl5	111.806
H3	C1	F4	107.778	H3	C1	Cl5	105.819
F4	C1	Cl5	108.891	H6	C2	H7	108.863
H6	C2	H8	109.006	H7	C2	H8	108.889

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: BLYP/6-31G*

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	0.098
2	C	-0.420
3	H	0.167
4	F	-0.241
5	Cl	-0.094
6	H	0.173
7	H	0.158
8	H	0.160

	x	y	z	Total
	1.727	-1.222	0.890	2.295
CHELPG
AIM
ESP

	x	y	z
x	6.491	0.010	0.291
y	0.010	4.291	0.052
z	0.291	0.052	4.077

<r²>	108.798
(<r²>)^1/2	10.431

All results from a given calculation for CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)