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	hartrees
Energy at 0K	-253.016043
Energy at 298.15K	-253.019557
Nuclear repulsion energy	119.019478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3069	2.88
2	A'	3068	2950	0.32
3	A'	1935	1861	261.41
4	A'	1459	1403	12.48
5	A'	1390	1336	48.97
6	A'	1233	1185	195.28
7	A'	1006	968	25.60
8	A'	867	834	29.91
9	A'	606	582	18.05
10	A'	409	393	0.06
11	A"	3144	3022	1.20
12	A"	1467	1411	7.67
13	A"	1064	1023	10.04
14	A"	575	553	4.21
15	A"	127	123	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.006	-0.922	0.000
O3	0.185	1.355	0.000
F4	-1.249	-0.312	0.000
H5	2.013	-0.508	0.000
H6	0.857	-1.554	0.881
H7	0.857	-1.554	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4964	1.1846	1.3447	2.1289	2.1294	2.1294
C2	1.4964		2.4211	2.3366	1.0889	1.0937	1.0937
O3	1.1846	2.4211		2.1994	2.6099	3.1127	3.1127
F4	1.3447	2.3366	2.1994		3.2682	2.5990	2.5990
H5	2.1289	1.0889	2.6099	3.2682		1.7904	1.7904
H6	2.1294	1.0937	3.1127	2.5990	1.7904		1.7613
H7	2.1294	1.0937	3.1127	2.5990	1.7904	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.863	C1	C2	H6	109.614
C1	C2	H7	109.614	C2	C1	O3	128.758
C2	C1	F4	110.549	O3	C1	F4	120.693
H5	C2	H6	110.226	H5	C2	H7	110.226
H6	C2	H7	107.256

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

using model chemistry: B3PW91/6-31G(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	0.401
2	C	-0.576
3	O	-0.284
4	F	-0.098
5	H	0.184
6	H	0.187
7	H	0.187

	x	y	z	Total
	1.279	-2.415	0.000	2.733
CHELPG
AIM
ESP

	x	y	z
x	3.759	-0.035	0.000
y	-0.035	4.418	0.000
z	0.000	0.000	2.933

<r²>	67.403
(<r²>)^1/2	8.210

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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