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	hartrees
Energy at 0K	-179.081025
Energy at 298.15K	-179.086587
HF Energy	-179.081025
Nuclear repulsion energy	79.323851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3002	22.31
2	A'	3061	2928	7.19
3	A'	3056	2924	42.20
4	A'	1517	1451	2.16
5	A'	1496	1431	1.48
6	A'	1438	1376	24.56
7	A'	1405	1344	1.50
8	A'	1136	1087	32.78
9	A'	1078	1031	85.10
10	A'	901	862	16.95
11	A'	420	402	6.15
12	A"	3146	3010	31.24
13	A"	3100	2966	18.38
14	A"	1485	1420	6.24
15	A"	1313	1256	0.44
16	A"	1187	1135	4.42
17	A"	803	768	1.01
18	A"	235	225	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.550	0.000
C2	1.117	-0.461	0.000
F3	-1.225	-0.086	0.000
H4	0.055	1.188	0.886
H5	0.055	1.188	-0.886
H6	2.077	0.055	0.000
H7	1.067	-1.096	0.884
H8	1.067	-1.096	-0.884

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5062	1.3797	1.0933	1.0933	2.1351	2.1513	2.1513
C2	1.5062		2.3715	2.1519	2.1519	1.0902	1.0899	1.0899
F3	1.3797	2.3715		2.0109	2.0109	3.3048	2.6560	2.6560
H4	1.0933	2.1519	2.0109		1.7723	2.4813	2.4977	3.0616
H5	1.0933	2.1519	2.0109	1.7723		2.4813	3.0616	2.4977
H6	2.1351	1.0902	3.3048	2.4813	2.4813		1.7686	1.7686
H7	2.1513	1.0899	2.6560	2.4977	3.0616	1.7686		1.7688
H8	2.1513	1.0899	2.6560	3.0616	2.4977	1.7686	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.597	C1	C2	H7	110.910
C1	C2	H8	110.910	C2	C1	F3	110.445
C2	C1	H4	110.751	C2	C1	H5	110.751
F3	C1	H4	108.253	F3	C1	H5	108.253
H4	C1	H5	108.299	H6	C2	H7	108.439
H6	C2	H8	108.439	H7	C2	H8	108.475

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: wB97X-D/aug-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	-0.002
2	C	-0.828
3	F	-0.449
4	H	0.241
5	H	0.241
6	H	0.285
7	H	0.257
8	H	0.257

	x	y	z	Total
	1.803	0.717	0.000	1.940
CHELPG
AIM
ESP

	x	y	z
x	4.511	-0.129	0.000
y	-0.129	4.336	0.000
z	0.000	0.000	4.049

<r²>	51.115
(<r²>)^1/2	7.149

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)