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	hartrees
Energy at 0K	-252.952546
Energy at 298.15K	-252.955986
HF Energy	-252.952546
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3074	7.09
2	A'	3017	2958	1.33
3	A'	1880	1843	242.80
4	A'	1471	1442	13.20
5	A'	1392	1365	32.98
6	A'	1193	1170	188.77
7	A'	994	974	42.16
8	A'	820	804	41.94
9	A'	579	568	15.24
10	A'	403	395	0.16
11	A"	3084	3024	4.19
12	A"	1475	1446	8.38
13	A"	1056	1035	8.93
14	A"	551	540	3.93
15	A"	128	126	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.050	-0.888	0.000
O3	0.139	1.378	0.000
F4	-1.256	-0.371	0.000
H5	2.047	-0.437	0.000
H6	0.925	-1.528	0.885
H7	0.925	-1.528	-0.885

	C1	C2	O3	F4	H5	H6	H7
C1		1.5050	1.1971	1.3758	2.1408	2.1420	2.1420
C2	1.5050		2.4433	2.3640	1.0942	1.0990	1.0990
O3	1.1971	2.4433		2.2378	2.6341	3.1383	3.1383
F4	1.3758	2.3640	2.2378		3.3041	2.6226	2.6226
H5	2.1408	1.0942	2.6341	3.3041		1.7980	1.7980
H6	2.1420	1.0990	3.1383	2.6226	1.7980		1.7694
H7	2.1420	1.0990	3.1383	2.6226	1.7980	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.966	C1	C2	H6	109.759
C1	C2	H7	109.759	C2	C1	O3	128.836
C2	C1	F4	110.296	O3	C1	F4	120.868
H5	C2	H6	110.070	H5	C2	H7	110.070
H6	C2	H7	107.173

All results from a given calculation for CH₃COF (Acetyl fluoride)

using model chemistry: B97D3/6-31G*

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	0.577
2	C	-0.554
3	O	-0.369
4	F	-0.249
5	H	0.197
6	H	0.200
7	H	0.200

	x	y	z	Total
	1.435	-2.328	0.000	2.735
CHELPG
AIM
ESP

	x	y	z
x	3.593	0.012	0.000
y	0.012	4.353	0.000
z	0.000	0.000	2.686

<r²>	68.706
(<r²>)^1/2	8.289

All results from a given calculation for CH3COF (Acetyl fluoride)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₃COF (Acetyl fluoride)