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	hartrees
Energy at 0K	-178.995593
Energy at 298.15K	-179.001119
Nuclear repulsion energy	78.321805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3022	29.88
2	A'	2977	2954	12.01
3	A'	2945	2922	52.48
4	A'	1501	1489	0.26
5	A'	1476	1464	1.75
6	A'	1402	1391	29.17
7	A'	1377	1367	2.06
8	A'	1102	1093	24.61
9	A'	1027	1019	63.08
10	A'	868	861	12.76
11	A'	393	390	5.07
12	A"	3058	3034	36.64
13	A"	2982	2959	45.25
14	A"	1462	1450	3.47
15	A"	1265	1256	0.01
16	A"	1164	1155	4.01
17	A"	795	789	0.64
18	A"	265	263	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
C2	1.136	-0.455	0.000
F3	-1.241	-0.104	0.000
H4	0.042	1.211	0.895
H5	0.042	1.211	-0.895
H6	2.112	0.057	0.000
H7	1.082	-1.097	0.893
H8	1.082	-1.097	-0.893

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5261	1.4098	1.1054	1.1054	2.1716	2.1738	2.1738
C2	1.5261		2.4031	2.1851	2.1851	1.1023	1.1007	1.1007
F3	1.4098	2.4031		2.0439	2.0439	3.3570	2.6794	2.6794
H4	1.1054	2.1851	2.0439		1.7908	2.5331	2.5311	3.0991
H5	1.1054	2.1851	2.0439	1.7908		2.5331	3.0991	2.5311
H6	2.1716	1.1023	3.3570	2.5331	2.5331		1.7862	1.7862
H7	2.1738	1.1007	2.6794	2.5311	3.0991	1.7862		1.7855
H8	2.1738	1.1007	2.6794	3.0991	2.5311	1.7862	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.378	C1	C2	H7	110.648
C1	C2	H8	110.648	C2	C1	F3	109.805
C2	C1	H4	111.266	C2	C1	H5	111.266
F3	C1	H4	108.095	F3	C1	H5	108.095
H4	C1	H5	108.202	H6	C2	H7	108.346
H6	C2	H8	108.346	H7	C2	H8	108.398

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: BLYP/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	0.136
2	C	-0.308
3	F	-0.298
4	H	0.079
5	H	0.079
6	H	0.093
7	H	0.110
8	H	0.110

	x	y	z	Total
	1.520	0.588	0.000	1.630
CHELPG
AIM
ESP

	x	y	z
x	3.711	-0.083	0.000
y	-0.083	3.633	0.000
z	0.000	0.000	3.485

<r²>	51.925
(<r²>)^1/2	7.206

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)