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	hartrees
Energy at 0K	-179.001800
Energy at 298.15K	-179.007360
Nuclear repulsion energy	79.136274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3014	21.82
2	A'	3074	2941	34.47
3	A'	3068	2935	17.45
4	A'	1518	1452	1.02
5	A'	1499	1434	2.14
6	A'	1426	1364	33.67
7	A'	1391	1330	2.19
8	A'	1127	1078	31.47
9	A'	1081	1034	88.75
10	A'	893	855	17.64
11	A'	407	389	6.60
12	A"	3165	3028	31.29
13	A"	3123	2988	19.54
14	A"	1480	1416	7.06
15	A"	1295	1239	0.11
16	A"	1182	1130	5.14
17	A"	808	773	1.00
18	A"	254	243	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.557	0.000
C2	1.127	-0.443	0.000
F3	-1.228	-0.111	0.000
H4	0.018	1.193	0.890
H5	0.018	1.193	-0.890
H6	2.088	0.080	0.000
H7	1.081	-1.078	0.887
H8	1.081	-1.078	-0.887

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5067	1.3975	1.0939	1.0939	2.1417	2.1517	2.1517
C2	1.5067		2.3779	2.1674	2.1674	1.0935	1.0919	1.0919
F3	1.3975	2.3779		2.0104	2.0104	3.3207	2.6555	2.6555
H4	1.0939	2.1674	2.0104		1.7804	2.5133	2.5076	3.0733
H5	1.0939	2.1674	2.0104	1.7804		2.5133	3.0733	2.5076
H6	2.1417	1.0935	3.3207	2.5133	2.5133		1.7721	1.7721
H7	2.1517	1.0919	2.6555	2.5076	3.0733	1.7721		1.7733
H8	2.1517	1.0919	2.6555	3.0733	2.5076	1.7721	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.884	C1	C2	H7	110.780
C1	C2	H8	110.780	C2	C1	F3	109.864
C2	C1	H4	111.929	C2	C1	H5	111.929
F3	C1	H4	106.968	F3	C1	H5	106.968
H4	C1	H5	108.942	H6	C2	H7	108.366
H6	C2	H8	108.366	H7	C2	H8	108.592

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B1B95/6-31+G**

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	0.011
2	C	-0.500
3	F	-0.317
4	H	0.146
5	H	0.146
6	H	0.162
7	H	0.175
8	H	0.175

	x	y	z	Total
	1.956	0.806	0.000	2.115
CHELPG
AIM
ESP

	x	y	z
x	4.014	-0.086	0.000
y	-0.086	3.886	0.000
z	0.000	0.000	3.655

<r²>	51.317
(<r²>)^1/2	7.164

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)