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	hartrees
Energy at 0K	-178.947642
Energy at 298.15K	-178.953225
HF Energy	-178.947642
Nuclear repulsion energy	79.450798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3009	22.00
2	A'	3055	2936	8.09
3	A'	3046	2928	42.37
4	A'	1518	1459	1.30
5	A'	1493	1435	1.38
6	A'	1426	1370	26.06
7	A'	1395	1341	2.40
8	A'	1135	1091	40.82
9	A'	1091	1048	69.76
10	A'	900	865	12.42
11	A'	413	397	5.74
12	A"	3141	3019	30.83
13	A"	3088	2968	23.26
14	A"	1474	1417	5.86
15	A"	1305	1254	0.17
16	A"	1189	1143	5.07
17	A"	810	778	1.02
18	A"	253	243	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.553	0.000
C2	1.120	-0.451	0.000
F3	-1.223	-0.098	0.000
H4	0.033	1.191	0.887
H5	0.033	1.191	-0.887
H6	2.083	0.063	0.000
H7	1.069	-1.086	0.885
H8	1.069	-1.086	-0.885

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5039	1.3852	1.0934	1.0934	2.1396	2.1475	2.1475
C2	1.5039		2.3688	2.1595	2.1595	1.0920	1.0905	1.0905
F3	1.3852	2.3688		2.0065	2.0065	3.3094	2.6480	2.6480
H4	1.0934	2.1595	2.0065		1.7749	2.5018	2.5009	3.0656
H5	1.0934	2.1595	2.0065	1.7749		2.5018	3.0656	2.5009
H6	2.1396	1.0920	3.3094	2.5018	2.5018		1.7696	1.7696
H7	2.1475	1.0905	2.6480	2.5009	3.0656	1.7696		1.7709
H8	2.1475	1.0905	2.6480	3.0656	2.5009	1.7696	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.008	C1	C2	H7	110.733
C1	C2	H8	110.733	C2	C1	F3	110.087
C2	C1	H4	111.517	C2	C1	H5	111.517
F3	C1	H4	107.521	F3	C1	H5	107.521
H4	C1	H5	108.510	H6	C2	H7	108.354
H6	C2	H8	108.354	H7	C2	H8	108.586

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: HSEh1PBE/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	0.128
2	C	-0.294
3	F	-0.243
4	H	0.056
5	H	0.056
6	H	0.088
7	H	0.104
8	H	0.104

	x	y	z	Total
	1.686	0.672	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	4.114	-0.141	0.000
y	-0.141	4.020	0.000
z	0.000	0.000	3.772

<r²>	50.925
(<r²>)^1/2	7.136

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)