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	hartrees
Energy at 0K	-52.825425
Energy at 298.15K	-52.830242
Nuclear repulsion energy	69.583019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3053	33.34
2	A	3141	3033	26.53
3	A	3130	3022	13.44
4	A	3064	2959	12.47
5	A	1484	1433	2.47
6	A	1479	1428	4.70
7	A	1418	1370	23.84
8	A	1360	1313	10.96
9	A	1294	1249	58.50
10	A	1128	1089	109.73
11	A	1119	1080	52.55
12	A	1023	988	27.94
13	A	896	865	58.52
14	A	664	641	74.97
15	A	460	444	9.56
16	A	365	352	1.98
17	A	311	300	1.89
18	A	247	239	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.073	0.099	0.384
C2	1.149	-0.873	-0.103
H3	0.037	0.217	1.477
F4	0.287	1.352	-0.169
Cl5	-1.597	-0.467	-0.109
H6	1.114	-0.954	-1.201
H7	2.139	-0.490	0.202
H8	0.992	-1.869	0.341

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5302	1.0999	1.3858	1.8307	2.1692	2.1558	2.1731
C2	1.5302		2.2183	2.3873	2.7760	1.1016	1.1042	1.1020
H3	1.0999	2.2183		2.0145	2.3774	3.1147	2.5571	2.5599
F4	1.3858	2.3873	2.0145		2.6198	2.6582	2.6377	3.3368
Cl5	1.8307	2.7760	2.3774	2.6198		2.9633	3.7485	2.9783
H6	2.1692	1.1016	3.1147	2.6582	2.9633		1.7984	1.7980
H7	2.1558	1.1042	2.5571	2.6377	3.7485	1.7984		1.7994
H8	2.1731	1.1020	2.5599	3.3368	2.9783	1.7980	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.948	C1	C2	H7	108.751
C1	C2	H8	110.228	C2	C1	H3	114.005
C2	C1	F4	109.812	C2	C1	Cl5	111.060
H3	C1	F4	107.725	H3	C1	Cl5	105.715
F4	C1	Cl5	108.282	H6	C2	H7	109.238
H6	C2	H8	109.362	H7	C2	H8	109.293

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	-0.063
2	C	-0.352
3	H	0.207
4	F	-0.170
5	Cl	-0.135
6	H	0.181
7	H	0.167
8	H	0.166

	x	y	z	Total
	1.853	-1.304	1.074	2.507
CHELPG
AIM
ESP

	x	y	z
x	6.255	0.429	0.387
y	0.429	4.295	0.220
z	0.387	0.220	3.814

<r²>	76.133
(<r²>)^1/2	8.725

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-)