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	hartrees
Energy at 0K	-179.056423
Energy at 298.15K	-179.062007
Nuclear repulsion energy	79.003596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3004	29.19
2	A'	3059	2937	9.66
3	A'	3043	2922	49.99
4	A'	1557	1495	0.36
5	A'	1529	1468	1.94
6	A'	1457	1399	33.47
7	A'	1428	1371	2.77
8	A'	1147	1101	35.35
9	A'	1081	1039	58.84
10	A'	905	869	11.80
11	A'	406	390	5.51
12	A"	3139	3015	38.78
13	A"	3081	2959	39.15
14	A"	1513	1453	4.31
15	A"	1312	1260	0.00
16	A"	1206	1158	4.89
17	A"	820	787	0.57
18	A"	269	258	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.559	0.000
C2	1.124	-0.458	0.000
F3	-1.229	-0.096	0.000
H4	0.042	1.201	0.890
H5	0.042	1.201	-0.890
H6	2.098	0.047	0.000
H7	1.065	-1.096	0.888
H8	1.065	-1.096	-0.888

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5164	1.3928	1.0976	1.0976	2.1593	2.1594	2.1594
C2	1.5164		2.3809	2.1712	2.1712	1.0962	1.0948	1.0948
F3	1.3928	2.3809		2.0223	2.0223	3.3294	2.6552	2.6552
H4	1.0976	2.1712	2.0223		1.7793	2.5194	2.5142	3.0791
H5	1.0976	2.1712	2.0223	1.7793		2.5194	3.0791	2.5142
H6	2.1593	1.0962	3.3294	2.5194	2.5194		1.7774	1.7774
H7	2.1594	1.0948	2.6552	2.5142	3.0791	1.7774		1.7755
H8	2.1594	1.0948	2.6552	3.0791	2.5142	1.7774	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.445	C1	C2	H7	110.542
C1	C2	H8	110.542	C2	C1	F3	109.776
C2	C1	H4	111.313	C2	C1	H5	111.313
F3	C1	H4	108.009	F3	C1	H5	108.009
H4	C1	H5	108.302	H6	C2	H7	108.435
H6	C2	H8	108.435	H7	C2	H8	108.370

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/6-31G*

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	0.058
2	C	-0.471
3	F	-0.318
4	H	0.131
5	H	0.131
6	H	0.145
7	H	0.162
8	H	0.162

	x	y	z	Total
	1.593	0.635	0.000	1.715
CHELPG
AIM
ESP

	x	y	z
x	3.500	-0.069	0.000
y	-0.069	3.474	0.000
z	0.000	0.000	3.361

<r²>	51.204
(<r²>)^1/2	7.156

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)