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	hartrees
Energy at 0K	-38.460813
Energy at 298.15K	-38.466307
Nuclear repulsion energy	45.831340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3030	62.17
2	A'	3074	2977	47.31
3	A'	3046	2950	24.70
4	A'	1522	1474	3.80
5	A'	1507	1459	4.02
6	A'	1432	1387	21.39
7	A'	1397	1353	9.38
8	A'	1120	1084	14.03
9	A'	1029	997	61.31
10	A'	849	822	28.74
11	A'	385	373	8.67
12	A"	3161	3062	107.47
13	A"	3132	3033	1.97
14	A"	1489	1442	8.34
15	A"	1267	1227	1.04
16	A"	1160	1123	6.01
17	A"	819	793	3.74
18	A"	241	234	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.586	0.000
C2	1.168	-0.415	0.000
F3	-1.262	-0.163	0.000
H4	-0.019	1.217	0.904
H5	-0.019	1.217	-0.904
H6	2.132	0.129	0.000
H7	1.129	-1.057	0.896
H8	1.129	-1.057	-0.896

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5384	1.4679	1.1026	1.1026	2.1806	2.1854	2.1854
C2	1.5384		2.4436	2.2116	2.2116	1.1066	1.1026	1.1026
F3	1.4679	2.4436		2.0657	2.0657	3.4070	2.7054	2.7054
H4	1.1026	2.2116	2.0657		1.8079	2.5751	2.5475	3.1190
H5	1.1026	2.2116	2.0657	1.8079		2.5751	3.1190	2.5475
H6	2.1806	1.1066	3.4070	2.5751	2.5751		1.7927	1.7927
H7	2.1854	1.1026	2.7054	2.5475	3.1190	1.7927		1.7912
H8	2.1854	1.1026	2.7054	3.1190	2.5475	1.7927	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.988	C1	C2	H7	110.597
C1	C2	H8	110.597	C2	C1	F3	108.722
C2	C1	H4	112.693	C2	C1	H5	112.693
F3	C1	H4	106.076	F3	C1	H5	106.076
H4	C1	H5	110.137	H6	C2	H7	108.482
H6	C2	H8	108.482	H7	C2	H8	108.635

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/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	-0.138
2	C	-0.357
3	F	-0.285
4	H	0.164
5	H	0.164
6	H	0.134
7	H	0.160
8	H	0.160

	x	y	z	Total
	2.448	1.137	0.000	2.700
CHELPG
AIM
ESP

	x	y	z
x	3.583	-0.076	0.000
y	-0.076	3.252	0.000
z	0.000	0.000	2.964

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)