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	hartrees
Energy at 0K	-178.084993
Energy at 298.15K	-178.090557
Nuclear repulsion energy	78.245205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3024	22.58
2	A'	3067	2959	7.86
3	A'	3042	2935	43.43
4	A'	1592	1536	0.43
5	A'	1567	1512	4.57
6	A'	1468	1416	8.90
7	A'	1455	1404	23.05
8	A'	1153	1112	21.89
9	A'	1056	1019	39.61
10	A'	900	868	5.70
11	A'	373	360	5.71
12	A"	3141	3030	31.87
13	A"	3073	2965	38.88
14	A"	1551	1497	6.08
15	A"	1334	1287	0.94
16	A"	1203	1161	3.93
17	A"	851	821	1.65
18	A"	260	251	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	1.139	-0.444	0.000
F3	-1.245	-0.122	0.000
H4	0.055	1.210	0.889
H5	0.055	1.210	-0.889
H6	2.106	0.070	0.000
H7	1.076	-1.079	0.888
H8	1.076	-1.079	-0.888

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5257	1.4248	1.0964	1.0964	2.1645	2.1609	2.1609
C2	1.5257		2.4057	2.1683	2.1683	1.0945	1.0938	1.0938
F3	1.4248	2.4057		2.0630	2.0630	3.3560	2.6625	2.6625
H4	1.0964	2.1683	2.0630		1.7783	2.5091	2.5069	3.0727
H5	1.0964	2.1683	2.0630	1.7783		2.5091	3.0727	2.5069
H6	2.1645	1.0945	3.3560	2.5091	2.5091		1.7806	1.7806
H7	2.1609	1.0938	2.6625	2.5069	3.0727	1.7806		1.7755
H8	2.1609	1.0938	2.6625	3.0727	2.5069	1.7806	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.314	C1	C2	H7	110.070
C1	C2	H8	110.070	C2	C1	F3	109.196
C2	C1	H4	110.497	C2	C1	H5	110.497
F3	C1	H4	109.124	F3	C1	H5	109.124
H4	C1	H5	108.373	H6	C2	H7	108.919
H6	C2	H8	108.919	H7	C2	H8	108.509

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/3-21G

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	-0.068
2	C	-0.603
3	F	-0.304
4	H	0.184
5	H	0.184
6	H	0.190
7	H	0.209
8	H	0.209

	x	y	z	Total
	1.687	0.733	0.000	1.839
CHELPG
AIM
ESP

	x	y	z
x	3.260	-0.008	0.000
y	-0.008	3.184	0.000
z	0.000	0.000	3.061

<r²>	51.906
(<r²>)^1/2	7.205

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)