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	hartrees
Energy at 0K	-631.119140
Energy at 298.15K	-631.123575
Nuclear repulsion energy	158.096214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3395	3141	0.04
2	A	3374	3121	0.03
3	A	3213	2972	0.26
4	A	3143	2908	12.20
5	A	1613	1493	1.14
6	A	1609	1489	3.39
7	A	1494	1383	3.99
8	A	1422	1316	30.90
9	A	1277	1182	49.52
10	A	1227	1135	57.01
11	A	1113	1030	17.97
12	A	1052	974	7.40
13	A	924	854	18.66
14	A	655	606	42.27
15	A	452	418	4.20
16	A	345	319	2.61
17	A	286	265	2.55
18	A	185	172	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.139	0.391
C2	1.268	-1.132	-0.114
H3	0.464	0.204	1.519
F4	0.939	1.320	-0.175
Cl5	-1.397	-0.108	-0.054
H6	1.195	-1.218	-1.216
H7	2.336	-1.035	0.176
H8	0.844	-2.041	0.354

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5809	1.1304	1.3906	1.9384	2.2235	2.2111	2.2114
C2	1.5809		2.2581	2.4749	2.8551	1.1080	1.1107	1.1077
H3	1.1304	2.2581		2.0844	2.4567	3.1688	2.6156	2.5580
F4	1.3906	2.4749	2.0844		2.7403	2.7555	2.7608	3.4046
Cl5	1.9384	2.8551	2.4567	2.7403		3.0494	3.8525	2.9874
H6	2.2235	1.1080	3.1688	2.7555	3.0494		1.8096	1.8079
H7	2.2111	1.1107	2.6156	2.7608	3.8525	1.8096		1.8084
H8	2.2114	1.1077	2.5580	3.4046	2.9874	1.8079	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.324	C1	C2	H7	109.217
C1	C2	H8	109.410	C2	C1	H3	111.706
C2	C1	F4	112.629	C2	C1	Cl5	108.010
H3	C1	F4	111.123	H3	C1	Cl5	103.188
F4	C1	Cl5	109.705	H6	C2	H7	109.298
H6	C2	H8	109.361	H7	C2	H8	109.212

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

using model chemistry: BLYP/STO-3G

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	0.081
2	C	-0.219
3	H	0.097
4	F	-0.028
5	Cl	-0.210
6	H	0.095
7	H	0.087
8	H	0.097

	x	y	z	Total
	2.538	-0.375	0.700	2.659
CHELPG
AIM
ESP

	x	y	z
x	3.897	0.249	0.249
y	0.249	2.138	-0.032
z	0.249	-0.032	1.824

<r²>	113.196
(<r²>)^1/2	10.639

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

using model chemistry: BLYP/STO-3G

States and conformations

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