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	hartrees
Energy at 0K	-179.063518
Energy at 298.15K	-179.069103
Nuclear repulsion energy	79.022202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3004	27.10
2	A'	3053	2933	9.88
3	A'	3034	2915	48.87
4	A'	1541	1480	0.43
5	A'	1513	1454	1.64
6	A'	1446	1389	31.90
7	A'	1414	1359	1.83
8	A'	1141	1096	38.65
9	A'	1079	1037	56.50
10	A'	901	866	11.10
11	A'	407	391	5.54
12	A"	3138	3015	35.08
13	A"	3074	2954	39.08
14	A"	1497	1439	4.00
15	A"	1305	1254	0.01
16	A"	1200	1153	4.85
17	A"	815	783	0.63
18	A"	268	257	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	1.124	-0.458	0.000
F3	-1.229	-0.096	0.000
H4	0.044	1.201	0.889
H5	0.044	1.201	-0.889
H6	2.096	0.048	0.000
H7	1.067	-1.095	0.887
H8	1.067	-1.095	-0.887

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5157	1.3929	1.0973	1.0973	2.1572	2.1586	2.1586
C2	1.5157		2.3809	2.1698	2.1698	1.0951	1.0937	1.0937
F3	1.3929	2.3809		2.0232	2.0232	3.3279	2.6559	2.6559
H4	1.0973	2.1698	2.0232		1.7780	2.5160	2.5132	3.0774
H5	1.0973	2.1698	2.0232	1.7780		2.5160	3.0774	2.5132
H6	2.1572	1.0951	3.3279	2.5160	2.5160		1.7752	1.7752
H7	2.1586	1.0937	2.6559	2.5132	3.0774	1.7752		1.7740
H8	2.1586	1.0937	2.6559	3.0774	2.5132	1.7752	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.396	C1	C2	H7	110.591
C1	C2	H8	110.591	C2	C1	F3	109.811
C2	C1	H4	111.269	C2	C1	H5	111.269
F3	C1	H4	108.081	F3	C1	H5	108.081
H4	C1	H5	108.217	H6	C2	H7	108.400
H6	C2	H8	108.400	H7	C2	H8	108.388

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/6-31G**

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	0.138
2	C	-0.347
3	F	-0.324
4	H	0.091
5	H	0.091
6	H	0.105
7	H	0.123
8	H	0.123

	x	y	z	Total
	1.594	0.627	0.000	1.713
CHELPG
AIM
ESP

	x	y	z
x	3.561	-0.076	0.000
y	-0.076	3.531	0.000
z	0.000	0.000	3.409

<r²>	51.184
(<r²>)^1/2	7.154

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)