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	hartrees
Energy at 0K	-179.137556
Energy at 298.15K	-179.143135
HF Energy	-179.137556
Nuclear repulsion energy	78.947681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	2997	27.44
2	A'	3042	2937	26.49
3	A'	3039	2934	22.89
4	A'	1523	1471	1.29
5	A'	1501	1449	1.74
6	A'	1432	1383	27.99
7	A'	1408	1359	2.17
8	A'	1125	1086	22.12
9	A'	1050	1014	86.80
10	A'	883	852	23.65
11	A'	413	398	6.55
12	A"	3121	3013	39.27
13	A"	3081	2974	18.86
14	A"	1483	1432	5.70
15	A"	1303	1258	0.02
16	A"	1190	1149	4.77
17	A"	818	790	0.54
18	A"	259	250	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	1.132	-0.443	0.000
F3	-1.233	-0.111	0.000
H4	0.022	1.192	0.889
H5	0.022	1.192	-0.889
H6	2.091	0.081	0.000
H7	1.088	-1.078	0.886
H8	1.088	-1.078	-0.886

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5108	1.4028	1.0927	1.0927	2.1443	2.1550	2.1550
C2	1.5108		2.3883	2.1675	2.1675	1.0931	1.0909	1.0909
F3	1.4028	2.3883		2.0160	2.0160	3.3296	2.6662	2.6662
H4	1.0927	2.1675	2.0160		1.7781	2.5111	2.5082	3.0729
H5	1.0927	2.1675	2.0160	1.7781		2.5111	3.0729	2.5082
H6	2.1443	1.0931	3.3296	2.5111	2.5111		1.7705	1.7705
H7	2.1550	1.0909	2.6662	2.5082	3.0729	1.7705		1.7724
H8	2.1550	1.0909	2.6662	3.0729	2.5082	1.7705	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.834	C1	C2	H7	110.811
C1	C2	H8	110.811	C2	C1	F3	110.055
C2	C1	H4	111.712	C2	C1	H5	111.712
F3	C1	H4	107.120	F3	C1	H5	107.120
H4	C1	H5	108.912	H6	C2	H7	108.327
H6	C2	H8	108.327	H7	C2	H8	108.656

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/TZVP

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	0.027
2	C	-0.333
3	F	-0.263
4	H	0.105
5	H	0.105
6	H	0.108
7	H	0.126
8	H	0.126

	x	y	z	Total
	1.916	0.795	0.000	2.075
CHELPG
AIM
ESP

	x	y	z
x	4.043	-0.096	0.000
y	-0.096	3.929	0.000
z	0.000	0.000	3.763

<r²>	51.636
(<r²>)^1/2	7.186

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)