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	hartrees
Energy at 0K	-251.894703
Energy at 298.15K	-251.898420
Nuclear repulsion energy	120.708785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	2999	6.71
2	A'	3189	2898	1.39
3	A'	2085	1895	409.06
4	A'	1585	1440	13.45
5	A'	1539	1399	41.28
6	A'	1338	1216	249.36
7	A'	1105	1004	38.09
8	A'	931	846	34.63
9	A'	661	601	29.15
10	A'	446	406	0.02
11	A"	3251	2954	5.98
12	A"	1596	1450	6.90
13	A"	1176	1069	12.34
14	A"	635	577	12.55
15	A"	146	132	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.184	0.000
C2	0.975	-0.947	0.000
O3	0.215	1.325	0.000
F4	-1.241	-0.260	0.000
H5	1.980	-0.561	0.000
H6	0.807	-1.562	0.875
H7	0.807	-1.562	-0.875

	C1	C2	O3	F4	H5	H6	H7
C1		1.4938	1.1611	1.3178	2.1162	2.1136	2.1136
C2	1.4938		2.3963	2.3197	1.0772	1.0822	1.0822
O3	1.1611	2.3963		2.1525	2.5836	3.0747	3.0747
F4	1.3178	2.3197	2.1525		3.2352	2.5795	2.5795
H5	2.1162	1.0772	2.5836	3.2352		1.7732	1.7732
H6	2.1136	1.0822	3.0747	2.5795	1.7732		1.7493
H7	2.1136	1.0822	3.0747	2.5795	1.7732	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.734	C1	C2	H6	109.224
C1	C2	H7	109.224	C2	C1	O3	128.573
C2	C1	F4	111.031	O3	C1	F4	120.396
H5	C2	H6	110.391	H5	C2	H7	110.391
H6	C2	H7	107.840

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

using model chemistry: HF/6-311+G(3df,2p)

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	1.202
2	C	-0.411
3	O	-0.800
4	F	-0.462
5	H	0.160
6	H	0.156
7	H	0.156

	x	y	z	Total
	1.486	-2.831	0.000	3.197
CHELPG
AIM
ESP

	x	y	z
x	3.918	-0.009	0.000
y	-0.009	4.605	0.000
z	0.000	0.000	3.219

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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