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	hartrees
Energy at 0K	-52.771223
Energy at 298.15K	-52.775962
Nuclear repulsion energy	68.277471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3078	47.89
2	A	3159	3059	11.22
3	A	3150	3050	16.37
4	A	3062	2965	11.77
5	A	1494	1447	6.41
6	A	1486	1439	8.73
7	A	1436	1391	21.63
8	A	1339	1297	12.24
9	A	1284	1244	59.66
10	A	1136	1101	26.43
11	A	1106	1071	91.20
12	A	1026	993	34.35
13	A	865	838	72.74
14	A	631	611	77.70
15	A	446	432	13.54
16	A	342	331	2.24
17	A	303	293	2.83
18	A	235	227	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	0.079	0.400
C2	1.125	-0.930	-0.108
H3	0.052	0.210	1.490
F4	0.364	1.371	-0.170
Cl5	-1.660	-0.412	-0.111
H6	1.081	-0.999	-1.206
H7	2.132	-0.594	0.191
H8	0.932	-1.925	0.324

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5308	1.0980	1.4377	1.8907	2.1727	2.1578	2.1747
C2	1.5308		2.2371	2.4245	2.8324	1.1008	1.1039	1.1020
H3	1.0980	2.2371		2.0495	2.4246	3.1286	2.5805	2.5867
F4	1.4377	2.4245	2.0495		2.6982	2.6844	2.6675	3.3812
Cl5	1.8907	2.8324	2.4246	2.6982		3.0092	3.8085	3.0326
H6	2.1727	1.1008	3.1286	2.6844	3.0092		1.7954	1.7949
H7	2.1578	1.1039	2.5805	2.6675	3.8085	1.7954		1.7978
H8	2.1747	1.1020	2.5867	3.3812	3.0326	1.7949	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.234	C1	C2	H7	108.895
C1	C2	H8	110.315	C2	C1	H3	115.662
C2	C1	F4	109.481	C2	C1	Cl5	111.319
H3	C1	F4	107.095	H3	C1	Cl5	105.339
F4	C1	Cl5	107.548	H6	C2	H7	109.055
H6	C2	H8	109.145	H7	C2	H8	109.172

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

using model chemistry: B3LYP/CEP-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	-0.195
2	C	-0.299
3	H	0.233
4	F	-0.203
5	Cl	-0.054
6	H	0.186
7	H	0.168
8	H	0.164

	x	y	z	Total
	2.114	-1.859	1.358	3.126
CHELPG
AIM
ESP

	x	y	z
x	6.301	0.557	0.521
y	0.557	3.903	0.191
z	0.521	0.191	3.303

<r²>	78.818
(<r²>)^1/2	8.878

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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