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	hartrees
Energy at 0K	-252.860602
Energy at 298.15K	-252.864122
HF Energy	-252.660640
Nuclear repulsion energy	118.240275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	3063	3.59
2	A'	3109	2951	0.47
3	A'	1923	1826	237.43
4	A'	1519	1442	13.12
5	A'	1448	1375	36.98
6	A'	1249	1185	197.01
7	A'	1034	982	36.19
8	A'	857	813	40.89
9	A'	598	567	19.44
10	A'	412	391	0.08
11	A"	3180	3018	2.11
12	A"	1524	1446	8.90
13	A"	1096	1040	9.16
14	A"	569	540	6.05
15	A"	136	129	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.035	-0.896	0.000
O3	0.151	1.371	0.000
F4	-1.250	-0.355	0.000
H5	2.029	-0.455	0.000
H6	0.902	-1.528	0.881
H7	0.902	-1.528	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4980	1.1930	1.3628	2.1283	2.1292	2.1292
C2	1.4980		2.4327	2.3481	1.0879	1.0925	1.0925
O3	1.1930	2.4327		2.2232	2.6190	3.1217	3.1217
F4	1.3628	2.3481	2.2232		3.2809	2.6049	2.6049
H5	2.1283	1.0879	2.6190	3.2809		1.7885	1.7885
H6	2.1292	1.0925	3.1217	2.6049	1.7885		1.7616
H7	2.1292	1.0925	3.1217	2.6049	1.7885	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.767	C1	C2	H6	109.563
C1	C2	H7	109.563	C2	C1	O3	129.031
C2	C1	F4	110.236	O3	C1	F4	120.734
H5	C2	H6	110.223	H5	C2	H7	110.223
H6	C2	H7	107.467

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

using model chemistry: B2PLYP/6-31G*

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	0.607
2	C	-0.560
3	O	-0.377
4	F	-0.275
5	H	0.200
6	H	0.203
7	H	0.203

	x	y	z	Total
	1.471	-2.369	0.000	2.789
CHELPG
AIM
ESP

	x	y	z
x	3.414	0.067	0.000
y	0.067	4.204	0.000
z	0.000	0.000	2.620

<r²>	68.251
(<r²>)^1/2	8.261

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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