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	hartrees
Energy at 0K	-179.002018
Energy at 298.15K	-179.007592
Nuclear repulsion energy	79.024960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3029	20.12
2	A'	3052	2945	8.11
3	A'	3037	2930	49.39
4	A'	1494	1441	0.47
5	A'	1472	1421	1.40
6	A'	1416	1367	32.82
7	A'	1376	1328	0.96
8	A'	1125	1086	42.82
9	A'	1091	1052	61.74
10	A'	898	866	13.03
11	A'	407	393	5.57
12	A"	3148	3038	26.89
13	A"	3084	2976	34.23
14	A"	1450	1399	5.54
15	A"	1289	1244	0.12
16	A"	1174	1133	5.63
17	A"	808	780	1.13
18	A"	261	252	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.554	0.000
C2	1.123	-0.455	0.000
F3	-1.228	-0.096	0.000
H4	0.040	1.201	0.894
H5	0.040	1.201	-0.894
H6	2.098	0.059	0.000
H7	1.070	-1.097	0.892
H8	1.070	-1.097	-0.892

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5096	1.3897	1.1041	1.1041	2.1553	2.1608	2.1608
C2	1.5096		2.3784	2.1710	2.1710	1.1017	1.1007	1.1007
F3	1.3897	2.3784		2.0220	2.0220	3.3294	2.6614	2.6614
H4	1.1041	2.1710	2.0220		1.7885	2.5176	2.5184	3.0877
H5	1.1041	2.1710	2.0220	1.7885		2.5176	3.0877	2.5184
H6	2.1553	1.1017	3.3294	2.5176	2.5176		1.7852	1.7852
H7	2.1608	1.1007	2.6614	2.5184	3.0877	1.7852		1.7845
H8	2.1608	1.1007	2.6614	3.0877	2.5184	1.7852	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.277	C1	C2	H7	110.776
C1	C2	H8	110.776	C2	C1	F3	110.166
C2	C1	H4	111.378	C2	C1	H5	111.378
F3	C1	H4	107.802	F3	C1	H5	107.802
H4	C1	H5	108.171	H6	C2	H7	108.305
H6	C2	H8	108.305	H7	C2	H8	108.316

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3PW91/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	0.158
2	C	-0.131
3	F	-0.257
4	H	0.036
5	H	0.036
6	H	0.044
7	H	0.058
8	H	0.058

	x	y	z	Total
	1.633	0.651	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	3.678	-0.129	0.000
y	-0.129	3.648	0.000
z	0.000	0.000	3.446

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)