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	hartrees
Energy at 0K	-177.108970
Energy at 298.15K	-177.114637
Nuclear repulsion energy	78.974051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	2962	30.26
2	A'	3244	2928	29.42
3	A'	3215	2902	12.22
4	A'	1707	1541	0.33
5	A'	1673	1510	4.74
6	A'	1582	1428	12.69
7	A'	1565	1412	22.84
8	A'	1242	1121	31.88
9	A'	1130	1020	47.13
10	A'	953	860	7.23
11	A'	409	369	8.12
12	A"	3298	2977	63.50
13	A"	3270	2952	2.35
14	A"	1655	1494	5.33
15	A"	1434	1294	0.34
16	A"	1297	1171	7.12
17	A"	908	820	0.89
18	A"	260	234	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	1.131	-0.446	0.000
F3	-1.231	-0.116	0.000
H4	0.038	1.196	0.879
H5	0.038	1.196	-0.879
H6	2.089	0.058	0.000
H7	1.065	-1.076	0.878
H8	1.065	-1.076	-0.878

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5207	1.4097	1.0796	1.0796	2.1512	2.1482	2.1482
C2	1.5207		2.3846	2.1596	2.1596	1.0829	1.0823	1.0823
F3	1.4097	2.3846		2.0265	2.0265	3.3247	2.6385	2.6385
H4	1.0796	2.1596	2.0265		1.7582	2.5050	2.4929	3.0500
H5	1.0796	2.1596	2.0265	1.7582		2.5050	3.0500	2.4929
H6	2.1512	1.0829	3.3247	2.5050	2.5050		1.7621	1.7621
H7	2.1482	1.0823	2.6385	2.4929	3.0500	1.7621		1.7561
H8	2.1482	1.0823	2.6385	3.0500	2.4929	1.7621	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.297	C1	C2	H7	110.090
C1	C2	H8	110.090	C2	C1	F3	108.868
C2	C1	H4	111.166	C2	C1	H5	111.166
F3	C1	H4	108.263	F3	C1	H5	108.263
H4	C1	H5	109.026	H6	C2	H7	108.942
H6	C2	H8	108.942	H7	C2	H8	108.439

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: HF/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	0.006
2	C	-0.654
3	F	-0.411
4	H	0.201
5	H	0.201
6	H	0.204
7	H	0.227
8	H	0.227

	x	y	z	Total
	2.073	0.955	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	3.061	-0.017	0.000
y	-0.017	3.048	0.000
z	0.000	0.000	2.967

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)