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	hartrees
Energy at 0K	-638.571379
Energy at 298.15K	-638.576207
HF Energy	-638.571379
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3056	14.61
2	A	3095	3035	14.78
3	A	3057	2997	25.36
4	A	3014	2955	9.27
5	A	1488	1459	1.93
6	A	1484	1455	3.87
7	A	1413	1385	21.45
8	A	1369	1342	12.87
9	A	1294	1269	54.48
10	A	1133	1111	100.35
11	A	1113	1091	37.35
12	A	1024	1004	26.16
13	A	896	879	51.67
14	A	634	621	83.36
15	A	464	455	12.64
16	A	359	352	2.51
17	A	317	311	2.02
18	A	262	257	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.426	0.107	0.389
C2	1.256	-1.055	-0.112
H3	0.432	0.215	1.481
F4	0.869	1.282	-0.167
Cl5	-1.338	-0.121	-0.055
H6	1.181	-1.126	-1.204
H7	2.306	-0.887	0.166
H8	0.912	-1.995	0.335

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5138	1.0972	1.3738	1.8330	2.1521	2.1387	2.1586
C2	1.5138		2.1981	2.3699	2.7574	1.0969	1.0996	1.0968
H3	1.0972	2.1981		2.0116	2.3680	3.0939	2.5407	2.5359
F4	1.3738	2.3699	2.0116		2.6174	2.6407	2.6235	3.3163
Cl5	1.8330	2.7574	2.3680	2.6174		2.9455	3.7302	2.9539
H6	2.1521	1.0969	3.0939	2.6407	2.9455		1.7894	1.7883
H7	2.1387	1.0996	2.5407	2.6235	3.7302	1.7894		1.7895
H8	2.1586	1.0968	2.5359	3.3163	2.9539	1.7883	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.859	C1	C2	H7	108.897
C1	C2	H8	110.841	C2	C1	H3	113.001
C2	C1	F4	109.650	C2	C1	Cl5	111.469
H3	C1	F4	107.727	H3	C1	Cl5	105.887
F4	C1	Cl5	108.930	H6	C2	H7	109.031
H6	C2	H8	109.119	H7	C2	H8	109.064

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

using model chemistry: B97D3/6-31G*

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	0.084
2	C	-0.477
3	H	0.185
4	F	-0.254
5	Cl	-0.085
6	H	0.191
7	H	0.177
8	H	0.178

	x	y	z	Total
	1.689	-1.256	0.903	2.291
CHELPG
AIM
ESP

	x	y	z
x	6.369	0.006	0.286
y	0.006	4.254	0.056
z	0.286	0.056	4.053

<r²>	107.277
(<r²>)^1/2	10.357

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

using model chemistry: B97D3/6-31G*

States and conformations

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