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	hartrees
Energy at 0K	-253.015911
Energy at 298.15K	-253.019424
Nuclear repulsion energy	118.850528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3071	2.57
2	A'	3088	2949	0.16
3	A'	1961	1872	271.81
4	A'	1473	1406	12.35
5	A'	1405	1342	58.77
6	A'	1246	1190	206.65
7	A'	1012	966	22.87
8	A'	871	832	33.65
9	A'	602	575	19.46
10	A'	406	388	0.08
11	A"	3166	3023	1.23
12	A"	1480	1413	9.28
13	A"	1065	1017	10.92
14	A"	565	540	4.78
15	A"	135	129	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.026	-0.898	0.000
O3	0.156	1.362	0.000
F4	-1.245	-0.344	0.000
H5	2.022	-0.464	0.000
H6	0.889	-1.530	0.879
H7	0.889	-1.530	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4916	1.1873	1.3528	2.1240	2.1226	2.1226
C2	1.4916		2.4213	2.3374	1.0868	1.0917	1.0917
O3	1.1873	2.4213		2.2078	2.6110	3.1104	3.1104
F4	1.3528	2.3374	2.2078		3.2697	2.5949	2.5949
H5	2.1240	1.0868	2.6110	3.2697		1.7873	1.7873
H6	2.1226	1.0917	3.1104	2.5949	1.7873		1.7584
H7	2.1226	1.0917	3.1104	2.5949	1.7873	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.933	C1	C2	H6	109.527
C1	C2	H7	109.527	C2	C1	O3	128.987
C2	C1	F4	110.425	O3	C1	F4	120.588
H5	C2	H6	110.258	H5	C2	H7	110.258
H6	C2	H7	107.293

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

using model chemistry: B1B95/6-31G**

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	0.584
2	C	-0.452
3	O	-0.385
4	F	-0.260
5	H	0.169
6	H	0.172
7	H	0.172

	x	y	z	Total
	1.418	-2.438	0.000	2.820
CHELPG
AIM
ESP

	x	y	z
x	3.455	0.031	0.000
y	0.031	4.243	0.000
z	0.000	0.000	2.666

<r²>	67.534
(<r²>)^1/2	8.218

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

using model chemistry: B1B95/6-31G**

States and conformations

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