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	hartrees
Energy at 0K	-176.442310
Energy at 298.15K	-176.447652
Nuclear repulsion energy	77.084125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3123	1.21
2	A'	3248	2967	0.68
3	A'	3122	2852	26.62
4	A'	1651	1508	1.06
5	A'	1618	1479	2.17
6	A'	1512	1381	6.88
7	A'	1475	1348	17.89
8	A'	1206	1102	21.75
9	A'	1097	1003	9.81
10	A'	936	855	0.43
11	A'	399	364	0.89
12	A"	3424	3128	1.73
13	A"	3207	2930	22.29
14	A"	1634	1493	3.37
15	A"	1343	1227	0.00
16	A"	1208	1104	5.41
17	A"	834	762	2.44
18	A"	210	192	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.556	0.000
C2	1.155	-0.509	0.000
F3	-1.277	-0.046	0.000
H4	0.121	1.217	0.905
H5	0.121	1.217	-0.905
H6	2.136	0.003	0.000
H7	1.091	-1.151	0.898
H8	1.091	-1.151	-0.898

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5714	1.4119	1.1269	1.1269	2.2061	2.2165	2.2165
C2	1.5714		2.4753	2.2062	2.2062	1.1062	1.1058	1.1058
F3	1.4119	2.4753		2.0904	2.0904	3.4126	2.7629	2.7629
H4	1.1269	2.2062	2.0904		1.8094	2.5199	2.5591	3.1304
H5	1.1269	2.2062	2.0904	1.8094		2.5199	3.1304	2.5591
H6	2.2061	1.1062	3.4126	2.5199	2.5199		1.7969	1.7969
H7	2.2165	1.1058	2.7629	2.5591	3.1304	1.7969		1.7964
H8	2.2165	1.1058	2.7629	3.1304	2.5591	1.7969	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.730	C1	C2	H7	110.561
C1	C2	H8	110.561	C2	C1	F3	112.027
C2	C1	H4	108.572	C2	C1	H5	108.572
F3	C1	H4	110.350	F3	C1	H5	110.350
H4	C1	H5	106.804	H6	C2	H7	108.649
H6	C2	H8	108.649	H7	C2	H8	108.639

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBE/STO-3G

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	-0.049
2	C	-0.244
3	F	-0.087
4	H	0.067
5	H	0.067
6	H	0.082
7	H	0.082
8	H	0.082

	x	y	z	Total
	0.815	0.282	0.000	0.863
CHELPG
AIM
ESP

	x	y	z
x	2.006	0.057	0.000
y	0.057	1.756	0.000
z	0.000	0.000	1.651

<r²>	52.675
(<r²>)^1/2	7.258

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)