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	hartrees
Energy at 0K	-176.651234
Energy at 298.15K	-176.656617
Nuclear repulsion energy	77.333965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3108	1.04
2	A'	3312	2956	0.59
3	A'	3219	2872	18.40
4	A'	1690	1508	1.07
5	A'	1660	1481	1.59
6	A'	1559	1391	4.99
7	A'	1514	1351	17.07
8	A'	1234	1101	17.01
9	A'	1127	1006	7.67
10	A'	961	858	0.20
11	A'	405	361	1.24
12	A"	3487	3112	1.55
13	A"	3313	2956	16.36
14	A"	1674	1494	2.92
15	A"	1376	1228	0.04
16	A"	1236	1103	5.99
17	A"	857	764	1.74
18	A"	209	187	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	1.153	-0.504	0.000
F3	-1.271	-0.052	0.000
H4	0.110	1.214	0.900
H5	0.110	1.214	-0.900
H6	2.129	0.005	0.000
H7	1.088	-1.143	0.894
H8	1.088	-1.143	-0.894

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5682	1.4105	1.1185	1.1185	2.1994	2.2083	2.2083
C2	1.5682		2.4661	2.2020	2.2020	1.1008	1.1005	1.1005
F3	1.4105	2.4661		2.0786	2.0786	3.4006	2.7484	2.7484
H4	1.1185	2.2020	2.0786		1.7998	2.5189	2.5510	3.1186
H5	1.1185	2.2020	2.0786	1.7998		2.5189	3.1186	2.5510
H6	2.1994	1.1008	3.4006	2.5189	2.5189		1.7890	1.7890
H7	2.2083	1.1005	2.7484	2.5510	3.1186	1.7890		1.7881
H8	2.2083	1.1005	2.7484	3.1186	2.5510	1.7890	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.750	C1	C2	H7	110.461
C1	C2	H8	110.461	C2	C1	F3	111.662
C2	C1	H4	108.942	C2	C1	H5	108.942
F3	C1	H4	110.018	F3	C1	H5	110.018
H4	C1	H5	107.141	H6	C2	H7	108.726
H6	C2	H8	108.726	H7	C2	H8	108.671

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/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	-0.029
2	C	-0.229
3	F	-0.107
4	H	0.066
5	H	0.066
6	H	0.078
7	H	0.078
8	H	0.078

	x	y	z	Total
	0.920	0.332	0.000	0.978
CHELPG
AIM
ESP

	x	y	z
x	1.972	0.051	0.000
y	0.051	1.755	0.000
z	0.000	0.000	1.659

<r²>	52.433
(<r²>)^1/2	7.241

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)