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	hartrees
Energy at 0K	-178.090038
Energy at 298.15K	-178.095745
Nuclear repulsion energy	79.663153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	2964	41.97
2	A'	3216	2920	37.68
3	A'	3185	2892	23.54
4	A'	1629	1479	0.11
5	A'	1601	1453	2.91
6	A'	1551	1409	34.55
7	A'	1503	1365	1.66
8	A'	1214	1102	56.63
9	A'	1161	1054	72.68
10	A'	958	870	22.28
11	A'	438	398	7.33
12	A"	3283	2981	77.96
13	A"	3255	2955	6.52
14	A"	1576	1431	4.29
15	A"	1400	1271	0.65
16	A"	1284	1166	7.04
17	A"	867	788	0.17
18	A"	276	250	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.555	0.000
C2	1.113	-0.464	0.000
F3	-1.216	-0.085	0.000
H4	0.038	1.189	0.886
H5	0.038	1.189	-0.886
H6	2.083	0.039	0.000
H7	1.051	-1.099	0.885
H8	1.051	-1.099	-0.885

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5092	1.3739	1.0906	1.0906	2.1458	2.1505	2.1505
C2	1.5092		2.3597	2.1622	2.1622	1.0924	1.0912	1.0912
F3	1.3739	2.3597		1.9954	1.9954	3.3010	2.6366	2.6366
H4	1.0906	2.1622	1.9954		1.7723	2.5079	2.5027	3.0662
H5	1.0906	2.1622	1.9954	1.7723		2.5079	3.0662	2.5027
H6	2.1458	1.0924	3.3010	2.5079	2.5079		1.7729	1.7729
H7	2.1505	1.0912	2.6366	2.5027	3.0662	1.7729		1.7706
H8	2.1505	1.0912	2.6366	3.0662	2.5027	1.7729	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.104	C1	C2	H7	110.550
C1	C2	H8	110.550	C2	C1	F3	109.772
C2	C1	H4	111.535	C2	C1	H5	111.535
F3	C1	H4	107.574	F3	C1	H5	107.574
H4	C1	H5	108.689	H6	C2	H7	108.565
H6	C2	H8	108.565	H7	C2	H8	108.446

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: HF/cc-pVDZ

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	0.279
2	C	-0.098
3	F	-0.352
4	H	0.024
5	H	0.024
6	H	0.030
7	H	0.046
8	H	0.046

	x	y	z	Total
	1.866	0.790	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	3.421	-0.095	0.000
y	-0.095	3.439	0.000
z	0.000	0.000	3.293

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)