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	hartrees
Energy at 0K	-177.868041
Energy at 298.15K	-177.873560
Nuclear repulsion energy	77.852256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3046	20.08
2	A'	2998	2970	8.34
3	A'	2950	2923	49.27
4	A'	1543	1529	0.60
5	A'	1520	1506	4.63
6	A'	1415	1403	8.31
7	A'	1410	1397	25.67
8	A'	1120	1110	22.93
9	A'	1039	1029	38.66
10	A'	882	874	4.22
11	A'	361	357	5.06
12	A"	3080	3052	26.00
13	A"	2982	2955	47.52
14	A"	1504	1490	6.95
15	A"	1295	1283	1.54
16	A"	1167	1156	3.13
17	A"	825	818	2.42
18	A"	260	257	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.571	0.000
C2	1.143	-0.446	0.000
F3	-1.252	-0.120	0.000
H4	0.065	1.218	0.896
H5	0.065	1.218	-0.896
H6	2.116	0.074	0.000
H7	1.080	-1.087	0.895
H8	1.080	-1.087	-0.895

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5297	1.4296	1.1075	1.1075	2.1738	2.1713	2.1713
C2	1.5297		2.4167	2.1756	2.1756	1.1034	1.1025	1.1025
F3	1.4296	2.4167		2.0804	2.0804	3.3735	2.6782	2.6782
H4	1.1075	2.1756	2.0804		1.7927	2.5137	2.5181	3.0903
H5	1.1075	2.1756	2.0804	1.7927		2.5137	3.0903	2.5181
H6	2.1738	1.1034	3.3735	2.5137	2.5137		1.7948	1.7948
H7	2.1713	1.1025	2.6782	2.5181	3.0903	1.7948		1.7901
H8	2.1713	1.1025	2.6782	3.0903	2.5181	1.7948	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.242	C1	C2	H7	110.098
C1	C2	H8	110.098	C2	C1	F3	109.456
C2	C1	H4	110.139	C2	C1	H5	110.139
F3	C1	H4	109.512	F3	C1	H5	109.512
H4	C1	H5	108.062	H6	C2	H7	108.904
H6	C2	H8	108.904	H7	C2	H8	108.556

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBE/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	-0.123
2	C	-0.644
3	F	-0.269
4	H	0.194
5	H	0.194
6	H	0.204
7	H	0.222
8	H	0.222

	x	y	z	Total
	1.565	0.652	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	3.395	-0.017	0.000
y	-0.017	3.292	0.000
z	0.000	0.000	3.142

<r²>	52.289
(<r²>)^1/2	7.231

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)