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	hartrees
Energy at 0K	-179.062355
Energy at 298.15K	-179.067876
Nuclear repulsion energy	77.525917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3020	41.79
2	A'	3084	2964	42.39
3	A'	3052	2934	16.98
4	A'	1530	1471	7.29
5	A'	1518	1459	2.87
6	A'	1445	1389	25.22
7	A'	1411	1356	9.60
8	A'	1128	1085	14.66
9	A'	1043	1003	61.12
10	A'	856	823	25.76
11	A'	391	376	8.50
12	A"	3169	3046	73.20
13	A"	3140	3019	3.63
14	A"	1500	1442	10.32
15	A"	1283	1233	0.69
16	A"	1166	1121	5.76
17	A"	832	800	4.41
18	A"	249	239	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.579	0.000
C2	1.162	-0.406	0.000
F3	-1.257	-0.167	0.000
H4	-0.015	1.207	0.898
H5	-0.015	1.207	-0.898
H6	2.116	0.138	0.000
H7	1.128	-1.046	0.889
H8	1.128	-1.046	-0.889

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5230	1.4615	1.0963	1.0963	2.1618	2.1686	2.1686
C2	1.5230		2.4306	2.1895	2.1895	1.0987	1.0957	1.0957
F3	1.4615	2.4306		2.0585	2.0585	3.3871	2.6933	2.6933
H4	1.0963	2.1895	2.0585		1.7961	2.5481	2.5266	3.0947
H5	1.0963	2.1895	2.0585	1.7961		2.5481	3.0947	2.5266
H6	2.1618	1.0987	3.3871	2.5481	2.5481		1.7797	1.7797
H7	2.1686	1.0957	2.6933	2.5266	3.0947	1.7797		1.7779
H8	2.1686	1.0957	2.6933	3.0947	2.5266	1.7797	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.038	C1	C2	H7	110.755
C1	C2	H8	110.755	C2	C1	F3	109.044
C2	C1	H4	112.405	C2	C1	H5	112.405
F3	C1	H4	106.304	F3	C1	H5	106.304
H4	C1	H5	110.006	H6	C2	H7	108.385
H6	C2	H8	108.385	H7	C2	H8	108.447

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/SDD

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	-0.103
2	C	-0.607
3	F	-0.295
4	H	0.187
5	H	0.187
6	H	0.191
7	H	0.220
8	H	0.220

	x	y	z	Total
	2.352	1.101	0.000	2.597
CHELPG
AIM
ESP

	x	y	z
x	3.488	0.007	0.000
y	0.007	3.199	0.000
z	0.000	0.000	3.068

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)