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	hartrees
Energy at 0K	-52.749199
Energy at 298.15K	-52.754048
Nuclear repulsion energy	70.052748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3063	20.52
2	A	3183	3047	18.79
3	A	3147	3012	25.52
4	A	3095	2962	8.92
5	A	1477	1414	3.34
6	A	1472	1409	4.19
7	A	1417	1356	34.96
8	A	1360	1302	10.30
9	A	1297	1241	52.61
10	A	1153	1104	156.38
11	A	1128	1080	21.61
12	A	1025	981	26.34
13	A	915	876	43.76
14	A	688	658	61.06
15	A	463	443	7.87
16	A	371	355	2.31
17	A	310	297	1.63
18	A	251	240	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.412	0.112	0.390
C2	1.268	-1.046	-0.111
H3	0.430	0.229	1.483
F4	0.843	1.289	-0.168
Cl5	-1.326	-0.133	-0.056
H6	1.192	-1.121	-1.206
H7	2.318	-0.861	0.168
H8	0.934	-1.991	0.342

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5247	1.0997	1.3728	1.8108	2.1622	2.1516	2.1674
C2	1.5247		2.2070	2.3743	2.7511	1.0999	1.1020	1.0999
H3	1.0997	2.2070		2.0055	2.3625	3.1040	2.5465	2.5470
F4	1.3728	2.3743	2.0055		2.5966	2.6472	2.6288	3.3212
Cl5	1.8108	2.7511	2.3625	2.5966		2.9400	3.7231	2.9535
H6	2.1622	1.0999	3.1040	2.6472	2.9400		1.7947	1.7941
H7	2.1516	1.1020	2.5465	2.6288	3.7231	1.7947		1.7951
H8	2.1674	1.0999	2.5470	3.3212	2.9535	1.7941	1.7951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.883	C1	C2	H7	108.933
C1	C2	H8	110.292	C2	C1	H3	113.493
C2	C1	F4	109.949	C2	C1	Cl5	110.844
H3	C1	F4	107.907	H3	C1	Cl5	105.933
F4	C1	Cl5	108.514	H6	C2	H7	109.195
H6	C2	H8	109.292	H7	C2	H8	109.225

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

using model chemistry: B1B95/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	-0.081
2	C	-0.345
3	H	0.201
4	F	-0.155
5	Cl	-0.121
6	H	0.175
7	H	0.163
8	H	0.162

	x	y	z	Total
	1.501	-1.577	0.997	2.394
CHELPG
AIM
ESP

	x	y	z
x	6.164	0.030	0.349
y	0.030	4.124	0.152
z	0.349	0.152	3.761

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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