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	hartrees
Energy at 0K	-252.922489
Energy at 298.15K	-252.925922
Nuclear repulsion energy	117.851669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3083	2.87
2	A'	2992	2971	0.08
3	A'	1857	1844	260.57
4	A'	1416	1406	14.29
5	A'	1341	1332	41.75
6	A'	1153	1145	182.66
7	A'	967	960	34.90
8	A'	807	801	63.76
9	A'	578	574	14.19
10	A'	401	399	0.18
11	A"	3055	3034	0.95
12	A"	1421	1411	8.44
13	A"	1025	1018	8.44
14	A"	550	546	2.85
15	A"	124	123	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.190	0.000
C2	1.075	-0.850	0.000
O3	0.092	1.378	0.000
F4	-1.241	-0.412	0.000
H5	2.058	-0.371	0.000
H6	0.965	-1.493	0.883
H7	0.965	-1.493	-0.883

	C1	C2	O3	F4	H5	H6	H7
C1		1.4951	1.1918	1.3791	2.1332	2.1315	2.1315
C2	1.4951		2.4348	2.3571	1.0934	1.0984	1.0984
O3	1.1918	2.4348		2.2314	2.6318	3.1283	3.1283
F4	1.3791	2.3571	2.2314		3.2996	2.6109	2.6109
H5	2.1332	1.0934	2.6318	3.2996		1.7984	1.7984
H6	2.1315	1.0984	3.1283	2.6109	1.7984		1.7662
H7	2.1315	1.0984	3.1283	2.6109	1.7984	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.022	C1	C2	H6	109.593
C1	C2	H7	109.593	C2	C1	O3	129.621
C2	C1	F4	110.121	O3	C1	F4	120.258
H5	C2	H6	110.275	H5	C2	H7	110.275
H6	C2	H7	107.031

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.276
2	C	-0.299
3	O	-0.194
4	F	-0.157
5	H	0.122
6	H	0.126
7	H	0.126

	x	y	z	Total
	1.682	-2.264	0.000	2.820
CHELPG
AIM
ESP

	x	y	z
x	4.278	-0.106	0.000
y	-0.106	4.918	0.000
z	0.000	0.000	3.211

<r²>	68.727
(<r²>)^1/2	8.290

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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