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	hartrees
Energy at 0K	-636.736586
Energy at 298.15K	-636.741445
Nuclear repulsion energy	167.158738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3052	1.62
2	A	3069	3036	3.30
3	A	3002	2969	11.34
4	A	2982	2949	2.12
5	A	1403	1388	4.72
6	A	1398	1383	6.04
7	A	1346	1332	47.26
8	A	1308	1293	2.75
9	A	1239	1226	31.67
10	A	1130	1118	99.52
11	A	1110	1097	54.99
12	A	995	985	26.27
13	A	898	888	36.07
14	A	676	668	59.95
15	A	468	463	7.52
16	A	372	368	1.68
17	A	317	314	1.87
18	A	247	244	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.411	0.102	0.384
C2	1.227	-1.035	-0.110
H3	0.423	0.214	1.479
F4	0.847	1.263	-0.165
Cl5	-1.304	-0.119	-0.055
H6	1.136	-1.105	-1.203
H7	2.280	-0.870	0.156
H8	0.886	-1.977	0.337

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.4841	1.1011	1.3563	1.7836	2.1217	2.1197	2.1327
C2	1.4841		2.1755	2.3296	2.6917	1.0982	1.0994	1.0969
H3	1.1011	2.1755		1.9961	2.3335	3.0729	2.5253	2.5134
F4	1.3563	2.3296	1.9961		2.5589	2.6017	2.5901	3.2785
Cl5	1.7836	2.6917	2.3335	2.5589		2.8715	3.6683	2.8981
H6	2.1217	1.0982	3.0729	2.6017	2.8715		1.7917	1.7868
H7	2.1197	1.0994	2.5253	2.5901	3.6683	1.7917		1.7894
H8	2.1327	1.0969	2.5134	3.2785	2.8981	1.7868	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.592	C1	C2	H7	109.355
C1	C2	H8	110.542	C2	C1	H3	113.783
C2	C1	F4	110.122	C2	C1	Cl5	110.588
H3	C1	F4	108.191	H3	C1	Cl5	105.531
F4	C1	Cl5	108.399	H6	C2	H7	109.233
H6	C2	H8	108.978	H7	C2	H8	109.119

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

using model chemistry: LSDA/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	0.094
2	C	-0.331
3	H	0.111
4	F	-0.145
5	Cl	-0.121
6	H	0.136
7	H	0.128
8	H	0.127

	x	y	z	Total
	1.418	-1.351	0.862	2.140
CHELPG
AIM
ESP

	x	y	z
x	7.098	-0.116	0.214
y	-0.116	5.191	0.113
z	0.214	0.113	4.920

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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