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	hartrees
Energy at 0K	-253.211117
Energy at 298.15K	-253.214616
HF Energy	-253.211117
Nuclear repulsion energy	118.677412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3047	3.22
2	A'	3057	2943	0.20
3	A'	1909	1838	299.18
4	A'	1470	1415	14.21
5	A'	1403	1351	33.26
6	A'	1192	1148	199.33
7	A'	1004	966	46.76
8	A'	830	799	64.58
9	A'	599	576	17.27
10	A'	415	399	0.13
11	A"	3116	3000	1.46
12	A"	1476	1420	8.09
13	A"	1071	1031	8.97
14	A"	572	550	5.40
15	A"	125	121	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.051	-0.876	0.000
O3	0.125	1.362	0.000
F4	-1.244	-0.368	0.000
H5	2.036	-0.420	0.000
H6	0.928	-1.510	0.878
H7	0.928	-1.510	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4939	1.1825	1.3613	2.1239	2.1232	2.1232
C2	1.4939		2.4219	2.3499	1.0852	1.0902	1.0902
O3	1.1825	2.4219		2.2053	2.6129	3.1085	3.1085
F4	1.3613	2.3499	2.2053		3.2796	2.6060	2.6060
H5	2.1239	1.0852	2.6129	3.2796		1.7850	1.7850
H6	2.1232	1.0902	3.1085	2.6060	1.7850		1.7570
H7	2.1232	1.0902	3.1085	2.6060	1.7850	1.7570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.860	C1	C2	H6	109.510
C1	C2	H7	109.510	C2	C1	O3	129.255
C2	C1	F4	110.697	O3	C1	F4	120.048
H5	C2	H6	110.273	H5	C2	H7	110.273
H6	C2	H7	107.374

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

using model chemistry: B3LYP/Def2TZVPP

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	0.315
2	C	-0.245
3	O	-0.220
4	F	-0.195
5	H	0.116
6	H	0.114
7	H	0.114

	x	y	z	Total
	1.771	-2.405	0.000	2.987
CHELPG
AIM
ESP

	x	y	z
x	4.190	-0.052	0.000
y	-0.052	4.876	0.000
z	0.000	0.000	3.242

<r²>	68.197
(<r²>)^1/2	8.258

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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