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	hartrees
Energy at 0K	-179.085890
Energy at 298.15K	-179.091435
Nuclear repulsion energy	78.593949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	3019	25.24
2	A'	3051	2961	33.88
3	A'	3039	2949	13.57
4	A'	1491	1447	1.33
5	A'	1470	1427	1.42
6	A'	1401	1360	23.05
7	A'	1371	1330	0.77
8	A'	1110	1077	13.76
9	A'	1049	1018	93.26
10	A'	873	847	26.16
11	A'	408	396	6.39
12	A"	3131	3038	37.74
13	A"	3097	3005	12.58
14	A"	1452	1409	5.42
15	A"	1280	1242	0.16
16	A"	1169	1135	4.04
17	A"	805	781	0.81
18	A"	248	241	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.561	0.000
C2	1.137	-0.438	0.000
F3	-1.237	-0.121	0.000
H4	0.009	1.198	0.896
H5	0.009	1.198	-0.896
H6	2.097	0.100	0.000
H7	1.096	-1.075	0.893
H8	1.096	-1.075	-0.893

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5134	1.4120	1.0995	1.0995	2.1474	2.1620	2.1620
C2	1.5134		2.3949	2.1793	2.1793	1.1003	1.0980	1.0980
F3	1.4120	2.3949		2.0232	2.0232	3.3413	2.6738	2.6738
H4	1.0995	2.1793	2.0232		1.7927	2.5237	2.5189	3.0898
H5	1.0995	2.1793	2.0232	1.7927		2.5237	3.0898	2.5189
H6	2.1474	1.1003	3.3413	2.5237	2.5237		1.7834	1.7834
H7	2.1620	1.0980	2.6738	2.5189	3.0898	1.7834		1.7863
H8	2.1620	1.0980	2.6738	3.0898	2.5189	1.7834	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.481	C1	C2	H7	110.773
C1	C2	H8	110.773	C2	C1	F3	109.856
C2	C1	H4	112.072	C2	C1	H5	112.072
F3	C1	H4	106.668	F3	C1	H5	106.668
H4	C1	H5	109.222	H6	C2	H7	108.438
H6	C2	H8	108.438	H7	C2	H8	108.874

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3LYP/aug-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	1.113
2	C	0.716
3	F	-0.450
4	H	-0.354
5	H	-0.354
6	H	-0.207
7	H	-0.231
8	H	-0.231

	x	y	z	Total
	1.892	0.778	0.000	2.046
CHELPG
AIM
ESP

	x	y	z
x	4.665	-0.115	0.000
y	-0.115	4.414	0.000
z	0.000	0.000	4.112

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)