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	hartrees
Energy at 0K	-252.836783
Energy at 298.15K	-252.840204
Nuclear repulsion energy	117.962570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3089	3.06
2	A'	2999	2968	0.30
3	A'	1866	1847	230.20
4	A'	1416	1401	12.23
5	A'	1338	1324	40.92
6	A'	1178	1166	178.05
7	A'	969	959	26.60
8	A'	831	823	35.00
9	A'	582	576	14.74
10	A'	394	390	0.10
11	A"	3072	3040	1.03
12	A"	1422	1408	7.43
13	A"	1024	1014	8.21
14	A"	551	545	2.58
15	A"	120	119	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.033	-0.903	0.000
O3	0.156	1.374	0.000
F4	-1.253	-0.350	0.000
H5	2.039	-0.466	0.000
H6	0.896	-1.543	0.885
H7	0.896	-1.543	-0.885

	C1	C2	O3	F4	H5	H6	H7
C1		1.5023	1.1955	1.3635	2.1412	2.1414	2.1414
C2	1.5023		2.4394	2.3515	1.0964	1.1013	1.1013
O3	1.1955	2.4394		2.2259	2.6327	3.1370	3.1370
F4	1.3635	2.3515	2.2259		3.2935	2.6127	2.6127
H5	2.1412	1.0964	2.6327	3.2935		1.8024	1.8024
H6	2.1414	1.1013	3.1370	2.6127	1.8024		1.7706
H7	2.1414	1.1013	3.1370	2.6127	1.8024	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.986	C1	C2	H6	109.706
C1	C2	H7	109.706	C2	C1	O3	129.080
C2	C1	F4	110.184	O3	C1	F4	120.736
H5	C2	H6	110.195	H5	C2	H7	110.195
H6	C2	H7	107.004

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.329
2	C	-0.540
3	O	-0.242
4	F	-0.064
5	H	0.168
6	H	0.174
7	H	0.174

	x	y	z	Total
	1.296	-2.284	0.000	2.626
CHELPG
AIM
ESP

	x	y	z
x	3.938	-0.072	0.000
y	-0.072	4.573	0.000
z	0.000	0.000	2.987

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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