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	hartrees
Energy at 0K	-178.921262
Energy at 298.15K	-178.926760
Nuclear repulsion energy	78.617265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3043	3023	19.90
2	A'	2973	2953	8.81
3	A'	2960	2941	40.37
4	A'	1462	1452	1.91
5	A'	1444	1434	1.38
6	A'	1363	1355	23.65
7	A'	1343	1334	0.73
8	A'	1086	1079	15.46
9	A'	1025	1018	93.35
10	A'	856	851	19.88
11	A'	399	396	5.60
12	A"	3056	3036	26.20
13	A"	3000	2980	20.51
14	A"	1427	1418	6.12
15	A"	1252	1244	0.08
16	A"	1140	1132	3.83
17	A"	785	780	1.23
18	A"	242	241	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	1.136	-0.439	0.000
F3	-1.238	-0.117	0.000
H4	0.017	1.199	0.895
H5	0.017	1.199	-0.895
H6	2.098	0.095	0.000
H7	1.097	-1.078	0.892
H8	1.097	-1.078	-0.892

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5114	1.4099	1.1013	1.1013	2.1485	2.1619	2.1619
C2	1.5114		2.3961	2.1764	2.1764	1.0999	1.0981	1.0981
F3	1.4099	2.3961		2.0264	2.0264	3.3428	2.6779	2.6779
H4	1.1013	2.1764	2.0264		1.7910	2.5204	2.5194	3.0893
H5	1.1013	2.1764	2.0264	1.7910		2.5204	3.0893	2.5194
H6	2.1485	1.0999	3.3428	2.5204	2.5204		1.7814	1.7814
H7	2.1619	1.0981	2.6779	2.5194	3.0893	1.7814		1.7847
H8	2.1619	1.0981	2.6779	3.0893	2.5194	1.7814	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.714	C1	C2	H7	110.886
C1	C2	H8	110.886	C2	C1	F3	110.160
C2	C1	H4	111.861	C2	C1	H5	111.861
F3	C1	H4	106.955	F3	C1	H5	106.955
H4	C1	H5	108.811	H6	C2	H7	108.282
H6	C2	H8	108.282	H7	C2	H8	108.712

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.624
3	F	-0.404
4	H	0.195
5	H	0.195
6	H	0.221
7	H	0.195
8	H	0.195

	x	y	z	Total
	1.787	0.702	0.000	1.920
CHELPG
AIM
ESP

	x	y	z
x	4.873	-0.151	0.000
y	-0.151	4.621	0.000
z	0.000	0.000	4.281

<r²>	51.980
(<r²>)^1/2	7.210

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)