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	hartrees
Energy at 0K	-253.048107
Energy at 298.15K	-253.051635
Nuclear repulsion energy	119.295143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3067	2.50
2	A'	3086	2946	0.25
3	A'	1954	1865	268.36
4	A'	1466	1400	12.44
5	A'	1399	1336	54.08
6	A'	1247	1190	196.42
7	A'	1013	968	23.64
8	A'	878	838	28.52
9	A'	611	584	18.93
10	A'	411	392	0.05
11	A"	3163	3020	0.98
12	A"	1475	1408	7.81
13	A"	1071	1022	10.43
14	A"	579	553	4.48
15	A"	127	121	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.000	-0.926	0.000
O3	0.191	1.351	0.000
F4	-1.247	-0.305	0.000
H5	2.007	-0.516	0.000
H6	0.847	-1.555	0.880
H7	0.847	-1.555	-0.880

	C1	C2	O3	F4	H5	H6	H7
C1		1.4941	1.1822	1.3399	2.1254	2.1254	2.1254
C2	1.4941		2.4165	2.3313	1.0874	1.0922	1.0922
O3	1.1822	2.4165		2.1934	2.6044	3.1065	3.1065
F4	1.3399	2.3313	2.1934		3.2609	2.5931	2.5931
H5	2.1254	1.0874	2.6044	3.2609		1.7884	1.7884
H6	2.1254	1.0922	3.1065	2.5931	1.7884		1.7594
H7	2.1254	1.0922	3.1065	2.5931	1.7884	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.837	C1	C2	H6	109.555
C1	C2	H7	109.555	C2	C1	O3	128.712
C2	C1	F4	110.576	O3	C1	F4	120.712
H5	C2	H6	110.273	H5	C2	H7	110.273
H6	C2	H7	107.307

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.405
2	C	-0.579
3	O	-0.289
4	F	-0.103
5	H	0.186
6	H	0.189
7	H	0.189

	x	y	z	Total
	1.264	-2.438	0.000	2.746
CHELPG
AIM
ESP

	x	y	z
x	3.719	-0.029	0.000
y	-0.029	4.382	0.000
z	0.000	0.000	2.917

<r²>	67.155
(<r²>)^1/2	8.195

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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