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	hartrees
Energy at 0K	-178.839224
Energy at 298.15K	-178.844755
HF Energy	-178.839224
Nuclear repulsion energy	78.656227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3022	23.78
2	A'	2995	2945	10.64
3	A'	2960	2911	52.22
4	A'	1508	1483	0.33
5	A'	1481	1457	2.18
6	A'	1405	1382	34.58
7	A'	1376	1353	2.31
8	A'	1114	1096	33.57
9	A'	1060	1042	57.72
10	A'	884	869	9.39
11	A'	394	388	4.98
12	A"	3081	3030	29.20
13	A"	3000	2950	44.75
14	A"	1465	1441	5.21
15	A"	1270	1249	0.07
16	A"	1166	1147	4.38
17	A"	795	782	1.10
18	A"	266	261	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
C2	1.128	-0.457	0.000
F3	-1.234	-0.098	0.000
H4	0.047	1.208	0.896
H5	0.047	1.208	-0.896
H6	2.107	0.052	0.000
H7	1.070	-1.100	0.894
H8	1.070	-1.100	-0.894

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5185	1.3984	1.1072	1.1072	2.1674	2.1678	2.1678
C2	1.5185		2.3889	2.1784	2.1784	1.1038	1.1025	1.1025
F3	1.3984	2.3889		2.0370	2.0370	3.3445	2.6672	2.6672
H4	1.1072	2.1784	2.0370		1.7925	2.5271	2.5250	3.0952
H5	1.1072	2.1784	2.0370	1.7925		2.5271	3.0952	2.5250
H6	2.1674	1.1038	3.3445	2.5271	2.5271		1.7889	1.7889
H7	2.1678	1.1025	2.6672	2.5250	3.0952	1.7889		1.7878
H8	2.1678	1.1025	2.6672	3.0952	2.5250	1.7889	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.495	C1	C2	H7	110.605
C1	C2	H8	110.605	C2	C1	F3	109.898
C2	C1	H4	111.160	C2	C1	H5	111.160
F3	C1	H4	108.214	F3	C1	H5	108.214
H4	C1	H5	108.091	H6	C2	H7	108.355
H6	C2	H8	108.355	H7	C2	H8	108.347

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBEultrafine/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	0.004
2	C	-0.513
3	F	-0.284
4	H	0.141
5	H	0.141
6	H	0.159
7	H	0.176
8	H	0.176

	x	y	z	Total
	1.496	0.574	0.000	1.602
CHELPG
AIM
ESP

	x	y	z
x	3.641	-0.087	0.000
y	-0.087	3.594	0.000
z	0.000	0.000	3.450

<r²>	51.511
(<r²>)^1/2	7.177

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)