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	hartrees
Energy at 0K	-253.032211
Energy at 298.15K	-253.035742
Nuclear repulsion energy	118.864152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3068	2.37
2	A'	3097	2946	0.17
3	A'	1967	1872	277.21
4	A'	1481	1409	12.89
5	A'	1416	1347	59.95
6	A'	1253	1192	208.43
7	A'	1020	970	23.64
8	A'	875	833	33.64
9	A'	607	577	19.70
10	A'	412	392	0.08
11	A"	3175	3021	1.10
12	A"	1488	1416	9.81
13	A"	1074	1022	11.59
14	A"	571	543	4.99
15	A"	134	128	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.022	-0.903	0.000
O3	0.163	1.361	0.000
F4	-1.247	-0.337	0.000
H5	2.021	-0.472	0.000
H6	0.883	-1.535	0.879
H7	0.883	-1.535	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4924	1.1869	1.3517	2.1248	2.1239	2.1239
C2	1.4924		2.4209	2.3381	1.0873	1.0921	1.0921
O3	1.1869	2.4209		2.2068	2.6098	3.1107	3.1107
F4	1.3517	2.3381	2.2068		3.2701	2.5967	2.5967
H5	2.1248	1.0873	2.6098	3.2701		1.7879	1.7879
H6	2.1239	1.0921	3.1107	2.5967	1.7879		1.7590
H7	2.1239	1.0921	3.1107	2.5967	1.7879	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.910	C1	C2	H6	109.554
C1	C2	H7	109.554	C2	C1	O3	128.897
C2	C1	F4	110.487	O3	C1	F4	120.616
H5	C2	H6	110.246	H5	C2	H7	110.246
H6	C2	H7	107.288

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

using model chemistry: mPW1PW91/6-31G**

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	0.604
2	C	-0.491
3	O	-0.395
4	F	-0.264
5	H	0.180
6	H	0.183
7	H	0.183

	x	y	z	Total
	1.402	-2.480	0.000	2.849
CHELPG
AIM
ESP

<r²>	67.545
(<r²>)^1/2	8.219

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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