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	hartrees
Energy at 0K	-178.890652
Energy at 298.15K	-178.896188
Nuclear repulsion energy	78.670183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3049	3017	30.45
2	A'	2977	2946	11.44
3	A'	2961	2931	54.39
4	A'	1488	1473	1.37
5	A'	1466	1451	1.65
6	A'	1394	1379	31.63
7	A'	1364	1350	3.27
8	A'	1103	1091	21.06
9	A'	1039	1028	77.44
10	A'	870	861	16.56
11	A'	398	394	5.76
12	A"	3061	3029	42.16
13	A"	3003	2971	34.49
14	A"	1450	1435	7.56
15	A"	1269	1255	0.00
16	A"	1157	1145	4.91
17	A"	793	785	0.93
18	A"	266	263	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.560	0.000
C2	1.131	-0.446	0.000
F3	-1.235	-0.109	0.000
H4	0.029	1.203	0.897
H5	0.029	1.203	-0.897
H6	2.106	0.067	0.000
H7	1.081	-1.089	0.891
H8	1.081	-1.089	-0.891

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5138	1.4043	1.1037	1.1037	2.1632	2.1635	2.1635
C2	1.5138		2.3896	2.1768	2.1768	1.1021	1.1002	1.1002
F3	1.4043	2.3896		2.0300	2.0300	3.3456	2.6673	2.6673
H4	1.1037	2.1768	2.0300		1.7937	2.5319	2.5214	3.0912
H5	1.1037	2.1768	2.0300	1.7937		2.5319	3.0912	2.5214
H6	2.1632	1.1021	3.3456	2.5319	2.5319		1.7842	1.7842
H7	2.1635	1.1002	2.6673	2.5214	3.0912	1.7842		1.7829
H8	2.1635	1.1002	2.6673	3.0912	2.5214	1.7842	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.589	C1	C2	H7	110.726
C1	C2	H8	110.726	C2	C1	F3	109.890
C2	C1	H4	111.569	C2	C1	H5	111.569
F3	C1	H4	107.473	F3	C1	H5	107.473
H4	C1	H5	108.696	H6	C2	H7	108.228
H6	C2	H8	108.228	H7	C2	H8	108.251

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBE/6-311G*

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	-0.127
2	C	-0.674
3	F	-0.251
4	H	0.194
5	H	0.194
6	H	0.212
7	H	0.226
8	H	0.226

	x	y	z	Total
	1.643	0.695	0.000	1.784
CHELPG
AIM
ESP

	x	y	z
x	3.892	-0.138	0.000
y	-0.138	3.827	0.000
z	0.000	0.000	3.604

<r²>	51.760
(<r²>)^1/2	7.194

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)