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	hartrees
Energy at 0K	-179.079690
Energy at 298.15K	-179.085276
HF Energy	-179.079690
Nuclear repulsion energy	79.233479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3004	23.34
2	A'	3066	2928	6.24
3	A'	3061	2923	44.99
4	A'	1523	1455	1.82
5	A'	1501	1433	1.76
6	A'	1448	1383	30.73
7	A'	1411	1348	2.73
8	A'	1139	1088	32.71
9	A'	1078	1030	84.59
10	A'	901	860	19.29
11	A'	421	402	6.46
12	A"	3153	3012	33.31
13	A"	3108	2968	22.61
14	A"	1487	1420	6.21
15	A"	1318	1258	0.13
16	A"	1193	1139	5.18
17	A"	813	776	0.65
18	A"	250	239	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.550	0.000
C2	1.118	-0.462	0.000
F3	-1.227	-0.085	0.000
H4	0.060	1.188	0.887
H5	0.060	1.188	-0.887
H6	2.080	0.054	0.000
H7	1.068	-1.097	0.885
H8	1.068	-1.097	-0.885

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5073	1.3813	1.0946	1.0946	2.1381	2.1533	2.1533
C2	1.5073		2.3749	2.1514	2.1514	1.0916	1.0911	1.0911
F3	1.3813	2.3749		2.0156	2.0156	3.3098	2.6599	2.6599
H4	1.0946	2.1514	2.0156		1.7739	2.4808	2.4982	3.0629
H5	1.0946	2.1514	2.0156	1.7739		2.4808	3.0629	2.4982
H6	2.1381	1.0916	3.3098	2.4808	2.4808		1.7705	1.7705
H7	2.1533	1.0911	2.6599	2.4982	3.0629	1.7705		1.7705
H8	2.1533	1.0911	2.6599	3.0629	2.4982	1.7705	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.668	C1	C2	H7	110.912
C1	C2	H8	110.912	C2	C1	F3	110.527
C2	C1	H4	110.549	C2	C1	H5	110.549
F3	C1	H4	108.443	F3	C1	H5	108.443
H4	C1	H5	108.254	H6	C2	H7	108.410
H6	C2	H8	108.410	H7	C2	H8	108.454

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: wB97X-D/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	0.033
2	C	-0.354
3	F	-0.255
4	H	0.102
5	H	0.102
6	H	0.113
7	H	0.129
8	H	0.129

	x	y	z	Total
	1.892	0.770	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	3.942	-0.083	0.000
y	-0.083	3.872	0.000
z	0.000	0.000	3.720

<r²>	51.218
(<r²>)^1/2	7.157

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)