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	hartrees
Energy at 0K	-178.987694
Energy at 298.15K	-178.993281
Nuclear repulsion energy	79.400381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3016	22.44
2	A'	3074	2935	8.99
3	A'	3054	2916	48.24
4	A'	1536	1467	0.54
5	A'	1508	1440	1.63
6	A'	1444	1378	34.72
7	A'	1404	1340	1.83
8	A'	1151	1099	57.61
9	A'	1101	1051	41.10
10	A'	910	869	8.33
11	A'	405	386	5.54
12	A"	3168	3025	28.82
13	A"	3099	2959	38.45
14	A"	1490	1423	4.63
15	A"	1305	1246	0.02
16	A"	1196	1142	5.17
17	A"	810	774	0.89
18	A"	268	256	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.555	0.000
C2	1.117	-0.457	0.000
F3	-1.222	-0.093	0.000
H4	0.046	1.197	0.887
H5	0.046	1.197	-0.887
H6	2.088	0.045	0.000
H7	1.059	-1.093	0.885
H8	1.059	-1.093	-0.885

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5079	1.3836	1.0956	1.0956	2.1491	2.1501	2.1501
C2	1.5079		2.3673	2.1612	2.1612	1.0927	1.0915	1.0915
F3	1.3836	2.3673		2.0147	2.0147	3.3125	2.6429	2.6429
H4	1.0956	2.1612	2.0147		1.7740	2.5065	2.5041	3.0678
H5	1.0956	2.1612	2.0147	1.7740		2.5065	3.0678	2.5041
H6	2.1491	1.0927	3.3125	2.5065	2.5065		1.7713	1.7713
H7	2.1501	1.0915	2.6429	2.5041	3.0678	1.7713		1.7704
H8	2.1501	1.0915	2.6429	3.0678	2.5041	1.7713	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.442	C1	C2	H7	110.591
C1	C2	H8	110.591	C2	C1	F3	109.833
C2	C1	H4	111.237	C2	C1	H5	111.237
F3	C1	H4	108.151	F3	C1	H5	108.151
H4	C1	H5	108.123	H6	C2	H7	108.379
H6	C2	H8	108.379	H7	C2	H8	108.384

All results from a given calculation for C₂H₅F (fluoroethane)

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

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	0.105
2	C	-0.398
3	F	-0.323
4	H	0.107
5	H	0.107
6	H	0.122
7	H	0.140
8	H	0.140

	x	y	z	Total
	1.595	0.623	0.000	1.713
CHELPG
AIM
ESP

	x	y	z
x	3.540	-0.087	0.000
y	-0.087	3.531	0.000
z	0.000	0.000	3.407

<r²>	50.723
(<r²>)^1/2	7.122

All results from a given calculation for C2H5F (fluoroethane)

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

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)