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	hartrees
Energy at 0K	-251.461251
Energy at 298.15K	-251.464794
HF Energy	-251.461251
Nuclear repulsion energy	117.599842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3102	1.39
2	A'	3096	2982	0.13
3	A'	1899	1829	190.47
4	A'	1525	1469	19.64
5	A'	1452	1399	54.29
6	A'	1255	1209	189.49
7	A'	1036	998	29.78
8	A'	858	827	14.82
9	A'	594	573	18.90
10	A'	392	378	0.21
11	A"	3159	3044	0.25
12	A"	1536	1480	14.84
13	A"	1112	1071	16.43
14	A"	582	561	3.00
15	A"	145	140	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.083	-0.838	0.000
O3	0.072	1.390	0.000
F4	-1.232	-0.435	0.000
H5	2.057	-0.351	0.000
H6	0.979	-1.479	0.882
H7	0.979	-1.479	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4928	1.2026	1.3813	2.1265	2.1257	2.1257
C2	1.4928		2.4465	2.3503	1.0887	1.0949	1.0949
O3	1.2026	2.4465		2.2429	2.6398	3.1350	3.1350
F4	1.3813	2.3503	2.2429		3.2901	2.5997	2.5997
H5	2.1265	1.0887	2.6398	3.2901		1.7918	1.7918
H6	2.1257	1.0949	3.1350	2.5997	1.7918		1.7637
H7	2.1257	1.0949	3.1350	2.5997	1.7918	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.933	C1	C2	H6	109.501
C1	C2	H7	109.501	C2	C1	O3	130.046
C2	C1	F4	109.652	O3	C1	F4	120.301
H5	C2	H6	110.281	H5	C2	H7	110.281
H6	C2	H7	107.301

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

using model chemistry: HSEh1PBE/3-21G

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	0.661
2	C	-0.745
3	O	-0.440
4	F	-0.282
5	H	0.262
6	H	0.272
7	H	0.272

	x	y	z	Total
	1.750	-2.303	0.000	2.893
CHELPG
AIM
ESP

	x	y	z
x	3.033	0.049	0.000
y	0.049	3.844	0.000
z	0.000	0.000	2.212

<r²>	68.751
(<r²>)^1/2	8.292

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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