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	hartrees
Energy at 0K	-38.469361
Energy at 298.15K	-38.474892
Nuclear repulsion energy	46.011393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	3008	44.63
2	A'	3028	2951	39.11
3	A'	3000	2923	21.95
4	A'	1530	1491	4.21
5	A'	1515	1476	2.54
6	A'	1440	1404	19.87
7	A'	1403	1367	12.79
8	A'	1120	1091	12.11
9	A'	1030	1004	61.53
10	A'	850	828	33.56
11	A'	388	378	8.72
12	A"	3117	3037	77.75
13	A"	3087	3008	3.63
14	A"	1500	1461	7.57
15	A"	1277	1245	0.39
16	A"	1166	1136	4.80
17	A"	820	799	1.34
18	A"	246	239	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.583	0.000
C2	1.166	-0.408	0.000
F3	-1.260	-0.168	0.000
H4	-0.019	1.210	0.899
H5	-0.019	1.210	-0.899
H6	2.121	0.136	0.000
H7	1.131	-1.047	0.890
H8	1.131	-1.047	-0.890

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5298	1.4662	1.0966	1.0966	2.1671	2.1738	2.1738
C2	1.5298		2.4371	2.1982	2.1982	1.0992	1.0959	1.0959
F3	1.4662	2.4371		2.0604	2.0604	3.3938	2.6978	2.6978
H4	1.0966	2.1982	2.0604		1.7978	2.5577	2.5335	3.1012
H5	1.0966	2.1982	2.0604	1.7978		2.5577	3.1012	2.5335
H6	2.1671	1.0992	3.3938	2.5577	2.5577		1.7808	1.7808
H7	2.1738	1.0959	2.6978	2.5335	3.1012	1.7808		1.7796
H8	2.1738	1.0959	2.6978	3.1012	2.5335	1.7808	1.7796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.958	C1	C2	H7	110.683
C1	C2	H8	110.683	C2	C1	F3	108.851
C2	C1	H4	112.598	C2	C1	H5	112.598
F3	C1	H4	106.127	F3	C1	H5	106.127
H4	C1	H5	110.115	H6	C2	H7	108.442
H6	C2	H8	108.442	H7	C2	H8	108.566

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/CEP-121G

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	-0.006
2	C	-0.463
3	F	-0.293
4	H	0.142
5	H	0.142
6	H	0.145
7	H	0.168
8	H	0.168

	x	y	z	Total
	2.319	1.095	0.000	2.565
CHELPG
AIM
ESP

	x	y	z
x	3.898	0.012	0.000
y	0.012	3.686	0.000
z	0.000	0.000	3.540

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)