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	hartrees
Energy at 0K	-178.009466
Energy at 298.15K	-178.015039
Nuclear repulsion energy	78.544704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	18.35
2	A'	3085	2951	7.02
3	A'	3063	2930	41.03
4	A'	1587	1518	0.79
5	A'	1563	1495	5.07
6	A'	1462	1399	15.05
7	A'	1452	1389	19.65
8	A'	1157	1107	27.26
9	A'	1077	1031	36.72
10	A'	912	872	4.46
11	A'	371	355	5.99
12	A"	3168	3031	26.74
13	A"	3100	2966	35.77
14	A"	1545	1478	7.22
15	A"	1333	1275	1.13
16	A"	1202	1150	4.32
17	A"	848	811	2.28
18	A"	264	252	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.569	0.000
C2	1.134	-0.441	0.000
F3	-1.239	-0.123	0.000
H4	0.054	1.207	0.888
H5	0.054	1.207	-0.888
H6	2.099	0.071	0.000
H7	1.069	-1.076	0.886
H8	1.069	-1.076	-0.886

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5184	1.4188	1.0946	1.0946	2.1575	2.1529	2.1529
C2	1.5184		2.3934	2.1611	2.1611	1.0927	1.0921	1.0921
F3	1.4188	2.3934		2.0559	2.0559	3.3433	2.6495	2.6495
H4	1.0946	2.1611	2.0559		1.7759	2.5026	2.4985	3.0644
H5	1.0946	2.1611	2.0559	1.7759		2.5026	3.0644	2.4985
H6	2.1575	1.0927	3.3433	2.5026	2.5026		1.7778	1.7778
H7	2.1529	1.0921	2.6495	2.4985	3.0644	1.7778		1.7725
H8	2.1529	1.0921	2.6495	3.0644	2.4985	1.7778	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.374	C1	C2	H7	110.047
C1	C2	H8	110.047	C2	C1	F3	109.103
C2	C1	H4	110.548	C2	C1	H5	110.548
F3	C1	H4	109.090	F3	C1	H5	109.090
H4	C1	H5	108.433	H6	C2	H7	108.922
H6	C2	H8	108.922	H7	C2	H8	108.488

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B1B95/3-21G

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	-0.100
2	C	-0.656
3	F	-0.310
4	H	0.202
5	H	0.202
6	H	0.207
7	H	0.228
8	H	0.228

	x	y	z	Total
	1.731	0.755	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	3.242	-0.017	0.000
y	-0.017	3.180	0.000
z	0.000	0.000	3.058

<r²>	51.507
(<r²>)^1/2	7.177

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)