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	hartrees
Energy at 0K	-253.053950
Energy at 298.15K	-253.057364
Nuclear repulsion energy	117.498703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3077	5.60
2	A'	2985	2968	0.88
3	A'	1844	1834	223.35
4	A'	1431	1423	11.19
5	A'	1354	1346	23.94
6	A'	1161	1155	167.57
7	A'	971	966	43.03
8	A'	808	803	38.55
9	A'	575	572	14.08
10	A'	394	392	0.08
11	A"	3044	3027	2.96
12	A"	1437	1429	6.11
13	A"	1035	1030	6.80
14	A"	550	547	3.39
15	A"	122	121	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.191	0.000
C2	1.049	-0.895	0.000
O3	0.140	1.380	0.000
F4	-1.256	-0.366	0.000
H5	2.050	-0.449	0.000
H6	0.920	-1.536	0.885
H7	0.920	-1.536	-0.885

	C1	C2	O3	F4	H5	H6	H7
C1		1.5104	1.1964	1.3737	2.1476	2.1481	2.1481
C2	1.5104		2.4499	2.3647	1.0958	1.1007	1.1007
O3	1.1964	2.4499		2.2346	2.6445	3.1455	3.1455
F4	1.3737	2.3647	2.2346		3.3065	2.6239	2.6239
H5	2.1476	1.0958	2.6445	3.3065		1.8010	1.8010
H6	2.1481	1.1007	3.1455	2.6239	1.8010		1.7708
H7	2.1481	1.1007	3.1455	2.6239	1.8010	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.966	C1	C2	H6	109.708
C1	C2	H7	109.708	C2	C1	O3	129.306
C2	C1	F4	110.057	O3	C1	F4	120.636
H5	C2	H6	110.154	H5	C2	H7	110.154
H6	C2	H7	107.105

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

using model chemistry: BLYP/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	0.321
2	C	-0.468
3	O	-0.230
4	F	-0.063
5	H	0.142
6	H	0.149
7	H	0.149

	x	y	z	Total
	1.375	-2.235	0.000	2.624
CHELPG
AIM
ESP

	x	y	z
x	3.950	-0.073	0.000
y	-0.073	4.566	0.000
z	0.000	0.000	2.975

<r²>	68.870
(<r²>)^1/2	8.299

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

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

States and conformations

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