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	hartrees
Energy at 0K	-252.837019
Energy at 298.15K	-252.840435
Nuclear repulsion energy	117.402065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3104	2.03
2	A'	2995	2978	0.20
3	A'	1871	1860	252.45
4	A'	1387	1379	13.37
5	A'	1323	1315	50.37
6	A'	1164	1158	183.74
7	A'	959	954	22.24
8	A'	814	810	54.98
9	A'	576	573	14.76
10	A'	394	392	0.14
11	A"	3072	3054	0.57
12	A"	1393	1385	9.01
13	A"	1011	1005	8.82
14	A"	546	543	2.23
15	A"	125	125	0.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.071	-0.860	0.000
O3	0.103	1.383	0.000
F4	-1.247	-0.403	0.000
H5	2.067	-0.387	0.000
H6	0.954	-1.510	0.890
H7	0.954	-1.510	-0.890

	C1	C2	O3	F4	H5	H6	H7
C1		1.4993	1.1982	1.3809	2.1460	2.1427	2.1427
C2	1.4993		2.4430	2.3627	1.1031	1.1082	1.1082
O3	1.1982	2.4430		2.2394	2.6439	3.1446	3.1446
F4	1.3809	2.3627	2.2394		3.3145	2.6200	2.6200
H5	2.1460	1.1031	2.6439	3.3145		1.8146	1.8146
H6	2.1427	1.1082	3.1446	2.6200	1.8146		1.7794
H7	2.1427	1.1082	3.1446	2.6200	1.8146	1.7794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.167	C1	C2	H6	109.613
C1	C2	H7	109.613	C2	C1	O3	129.486
C2	C1	F4	110.165	O3	C1	F4	120.348
H5	C2	H6	110.290	H5	C2	H7	110.290
H6	C2	H7	106.807

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.141
2	C	-0.063
3	O	-0.145
4	F	-0.156
5	H	0.066
6	H	0.079
7	H	0.079

	x	y	z	Total
	1.546	-2.168	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	3.761	-0.069	0.000
y	-0.069	4.433	0.000
z	0.000	0.000	2.738

<r²>	68.878
(<r²>)^1/2	8.299

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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