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	hartrees
Energy at 0K	-251.612993
Energy at 298.15K	-251.616517
Nuclear repulsion energy	117.323454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3079	1.90
2	A'	3083	2963	0.07
3	A'	1879	1807	185.59
4	A'	1522	1463	19.51
5	A'	1447	1391	50.54
6	A'	1241	1193	184.07
7	A'	1029	989	34.13
8	A'	847	814	14.86
9	A'	589	566	17.98
10	A'	391	375	0.21
11	A"	3144	3022	0.52
12	A"	1533	1474	14.35
13	A"	1107	1064	15.61
14	A"	579	557	2.79
15	A"	142	136	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.190	0.000
C2	1.088	-0.839	0.000
O3	0.070	1.393	0.000
F4	-1.235	-0.438	0.000
H5	2.061	-0.349	0.000
H6	0.985	-1.479	0.883
H7	0.985	-1.479	-0.883

	C1	C2	O3	F4	H5	H6	H7
C1		1.4970	1.2048	1.3858	2.1301	2.1298	2.1298
C2	1.4970		2.4523	2.3573	1.0894	1.0955	1.0955
O3	1.2048	2.4523		2.2485	2.6450	3.1408	3.1408
F4	1.3858	2.3573	2.2485		3.2973	2.6064	2.6064
H5	2.1301	1.0894	2.6450	3.2973		1.7928	1.7928
H6	2.1298	1.0955	3.1408	2.6064	1.7928		1.7653
H7	2.1298	1.0955	3.1408	2.6064	1.7928	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.893	C1	C2	H6	109.500
C1	C2	H7	109.500	C2	C1	O3	130.060
C2	C1	F4	109.653	O3	C1	F4	120.287
H5	C2	H6	110.277	H5	C2	H7	110.277
H6	C2	H7	107.351

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

using model chemistry: B3PW91/3-21G

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	0.652
2	C	-0.736
3	O	-0.436
4	F	-0.278
5	H	0.259
6	H	0.269
7	H	0.269

	x	y	z	Total
	1.752	-2.290	0.000	2.883
CHELPG
AIM
ESP

<r²>	68.989
(<r²>)^1/2	8.306

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

using model chemistry: B3PW91/3-21G

States and conformations

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