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	hartrees
Energy at 0K	-178.023081
Energy at 298.15K	-178.028648
Nuclear repulsion energy	78.339435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3020	19.36
2	A'	3072	2947	7.23
3	A'	3048	2924	43.35
4	A'	1585	1521	0.84
5	A'	1561	1498	5.00
6	A'	1461	1402	14.80
7	A'	1452	1393	20.25
8	A'	1155	1108	26.44
9	A'	1071	1027	38.26
10	A'	907	870	4.72
11	A'	376	360	5.84
12	A"	3154	3026	27.68
13	A"	3084	2959	37.92
14	A"	1544	1481	7.28
15	A"	1334	1280	1.23
16	A"	1201	1153	4.22
17	A"	850	815	2.47
18	A"	262	251	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.568	0.000
C2	1.138	-0.443	0.000
F3	-1.244	-0.120	0.000
H4	0.056	1.208	0.890
H5	0.056	1.208	-0.890
H6	2.104	0.074	0.000
H7	1.077	-1.079	0.888
H8	1.077	-1.079	-0.888

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5218	1.4215	1.0972	1.0972	2.1611	2.1591	2.1591
C2	1.5218		2.4036	2.1647	2.1647	1.0953	1.0946	1.0946
F3	1.4215	2.4036		2.0601	2.0601	3.3534	2.6635	2.6635
H4	1.0972	2.1647	2.0601		1.7791	2.5043	2.5045	3.0714
H5	1.0972	2.1647	2.0601	1.7791		2.5043	3.0714	2.5045
H6	2.1611	1.0953	3.3534	2.5043	2.5043		1.7815	1.7815
H7	2.1591	1.0946	2.6635	2.5045	3.0714	1.7815		1.7766
H8	2.1591	1.0946	2.6635	3.0714	2.5045	1.7815	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.262	C1	C2	H7	110.145
C1	C2	H8	110.145	C2	C1	F3	109.447
C2	C1	H4	110.435	C2	C1	H5	110.435
F3	C1	H4	109.079	F3	C1	H5	109.079
H4	C1	H5	108.333	H6	C2	H7	108.878
H6	C2	H8	108.878	H7	C2	H8	108.490

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3PW91/3-21G*

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	-0.106
2	C	-0.671
3	F	-0.307
4	H	0.204
5	H	0.204
6	H	0.212
7	H	0.232
8	H	0.232

	x	y	z	Total
	1.726	0.744	0.000	1.879
CHELPG
AIM
ESP

	x	y	z
x	3.262	-0.015	0.000
y	-0.015	3.193	0.000
z	0.000	0.000	3.073

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)