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	hartrees
Energy at 0K	-179.053520
Energy at 298.15K	-179.059100
Nuclear repulsion energy	79.601980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3007	23.21
2	A'	3065	2934	7.70
3	A'	3059	2928	43.25
4	A'	1524	1459	1.02
5	A'	1499	1434	1.32
6	A'	1429	1367	26.18
7	A'	1397	1337	1.75
8	A'	1137	1088	44.81
9	A'	1093	1046	66.41
10	A'	901	863	12.06
11	A'	410	392	5.78
12	A"	3152	3017	32.45
13	A"	3101	2968	23.09
14	A"	1480	1416	5.38
15	A"	1307	1251	0.23
16	A"	1190	1139	4.98
17	A"	809	774	0.87
18	A"	252	242	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.553	0.000
C2	1.118	-0.451	0.000
F3	-1.220	-0.098	0.000
H4	0.033	1.188	0.885
H5	0.033	1.188	-0.885
H6	2.078	0.062	0.000
H7	1.066	-1.083	0.883
H8	1.066	-1.083	-0.883

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5022	1.3832	1.0900	1.0900	2.1355	2.1430	2.1430
C2	1.5022		2.3645	2.1558	2.1558	1.0888	1.0873	1.0873
F3	1.3832	2.3645		2.0021	2.0021	3.3025	2.6414	2.6414
H4	1.0900	2.1558	2.0021		1.7701	2.4974	2.4953	3.0583
H5	1.0900	2.1558	2.0021	1.7701		2.4974	3.0583	2.4953
H6	2.1355	1.0888	3.3025	2.4974	2.4974		1.7649	1.7649
H7	2.1430	1.0873	2.6414	2.4953	3.0583	1.7649		1.7662
H8	2.1430	1.0873	2.6414	3.0583	2.4953	1.7649	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.991	C1	C2	H7	110.676
C1	C2	H8	110.676	C2	C1	F3	109.993
C2	C1	H4	111.545	C2	C1	H5	111.545
F3	C1	H4	107.509	F3	C1	H5	107.509
H4	C1	H5	108.573	H6	C2	H7	108.400
H6	C2	H8	108.400	H7	C2	H8	108.631

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B1B95/cc-pVTZ

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	0.093
2	C	-0.347
3	F	-0.242
4	H	0.073
5	H	0.073
6	H	0.105
7	H	0.122
8	H	0.122

	x	y	z	Total
	1.700	0.682	0.000	1.831
CHELPG
AIM
ESP

	x	y	z
x	4.088	-0.140	0.000
y	-0.140	3.996	0.000
z	0.000	0.000	3.751

<r²>	50.743
(<r²>)^1/2	7.123

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)