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	hartrees
Energy at 0K	-178.849311
Energy at 298.15K	-178.854821
Nuclear repulsion energy	78.487222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3046	19.38
2	A'	2979	2961	9.96
3	A'	2946	2929	50.91
4	A'	1443	1435	0.29
5	A'	1423	1414	1.03
6	A'	1365	1357	31.73
7	A'	1329	1322	0.83
8	A'	1087	1081	25.16
9	A'	1052	1046	71.25
10	A'	868	863	13.07
11	A'	394	391	5.04
12	A"	3072	3054	24.38
13	A"	2990	2973	39.89
14	A"	1402	1394	5.28
15	A"	1244	1237	0.01
16	A"	1134	1128	4.84
17	A"	784	780	1.19
18	A"	257	255	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.558	0.000
C2	1.130	-0.453	0.000
F3	-1.237	-0.102	0.000
H4	0.040	1.210	0.901
H5	0.040	1.210	-0.901
H6	2.111	0.066	0.000
H7	1.079	-1.100	0.898
H8	1.079	-1.100	-0.898

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5158	1.4017	1.1134	1.1134	2.1677	2.1724	2.1724
C2	1.5158		2.3928	2.1829	2.1829	1.1094	1.1084	1.1084
F3	1.4017	2.3928		2.0408	2.0408	3.3521	2.6773	2.6773
H4	1.1134	2.1829	2.0408		1.8025	2.5319	2.5331	3.1072
H5	1.1134	2.1829	2.0408	1.8025		2.5319	3.1072	2.5331
H6	2.1677	1.1094	3.3521	2.5319	2.5319		1.7971	1.7971
H7	2.1724	1.1084	2.6773	2.5331	3.1072	1.7971		1.7966
H8	2.1724	1.1084	2.6773	3.1072	2.5331	1.7971	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.360	C1	C2	H7	110.796
C1	C2	H8	110.796	C2	C1	F3	110.141
C2	C1	H4	111.325	C2	C1	H5	111.325
F3	C1	H4	107.920	F3	C1	H5	107.920
H4	C1	H5	108.076	H6	C2	H7	108.255
H6	C2	H8	108.255	H7	C2	H8	108.287

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: PBEPBE/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	0.145
2	C	-0.098
3	F	-0.226
4	H	0.025
5	H	0.025
6	H	0.034
7	H	0.047
8	H	0.047

	x	y	z	Total
	1.521	0.594	0.000	1.633
CHELPG
AIM
ESP

	x	y	z
x	3.854	-0.146	0.000
y	-0.146	3.801	0.000
z	0.000	0.000	3.575

<r²>	51.786
(<r²>)^1/2	7.196

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)