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	hartrees
Energy at 0K	-253.103326
Energy at 298.15K	-253.106864
Nuclear repulsion energy	119.102853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3063	3.04
2	A'	3082	2948	0.15
3	A'	1958	1873	309.45
4	A'	1469	1406	14.85
5	A'	1403	1342	57.17
6	A'	1224	1171	217.30
7	A'	1012	968	31.68
8	A'	860	822	54.19
9	A'	612	585	19.62
10	A'	415	397	0.07
11	A"	3153	3017	1.63
12	A"	1474	1410	10.53
13	A"	1070	1024	11.86
14	A"	575	551	5.22
15	A"	132	126	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.040	-0.879	0.000
O3	0.132	1.359	0.000
F4	-1.239	-0.362	0.000
H5	2.030	-0.431	0.000
H6	0.911	-1.513	0.879
H7	0.911	-1.513	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4894	1.1791	1.3549	2.1216	2.1190	2.1190
C2	1.4894		2.4149	2.3369	1.0863	1.0911	1.0911
O3	1.1791	2.4149		2.1999	2.6081	3.1020	3.1020
F4	1.3549	2.3369	2.1999		3.2692	2.5918	2.5918
H5	2.1216	1.0863	2.6081	3.2692		1.7873	1.7873
H6	2.1190	1.0911	3.1020	2.5918	1.7873		1.7578
H7	2.1190	1.0911	3.1020	2.5918	1.7873	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.923	C1	C2	H6	109.437
C1	C2	H7	109.437	C2	C1	O3	129.268
C2	C1	F4	110.401	O3	C1	F4	120.331
H5	C2	H6	110.337	H5	C2	H7	110.337
H6	C2	H7	107.325

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

using model chemistry: mPW1PW91/6-311G**

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	0.383
2	C	-0.369
3	O	-0.282
4	F	-0.215
5	H	0.159
6	H	0.162
7	H	0.162

	x	y	z	Total
	1.633	-2.393	0.000	2.897
CHELPG
AIM
ESP

	x	y	z
x	3.578	0.004	0.000
y	0.004	4.352	0.000
z	0.000	0.000	2.753

<r²>	67.554
(<r²>)^1/2	8.219

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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