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	hartrees
Energy at 0K	-253.196272
Energy at 298.15K	-253.199782
Nuclear repulsion energy	118.732661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3054	3.02
2	A'	3050	2950	0.15
3	A'	1910	1847	310.46
4	A'	1472	1423	15.22
5	A'	1404	1357	31.82
6	A'	1187	1148	199.03
7	A'	1002	969	47.77
8	A'	828	800	69.09
9	A'	599	579	17.38
10	A'	415	401	0.15
11	A"	3109	3006	1.27
12	A"	1477	1429	8.07
13	A"	1070	1035	9.30
14	A"	572	553	5.84
15	A"	129	125	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.059	-0.865	0.000
O3	0.110	1.363	0.000
F4	-1.239	-0.382	0.000
H5	2.041	-0.403	0.000
H6	0.941	-1.500	0.878
H7	0.941	-1.500	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4936	1.1803	1.3642	2.1244	2.1230	2.1230
C2	1.4936		2.4223	2.3483	1.0851	1.0900	1.0900
O3	1.1803	2.4223		2.2061	2.6169	3.1085	3.1085
F4	1.3642	2.3483	2.2061		3.2798	2.6027	2.6027
H5	2.1244	1.0851	2.6169	3.2798		1.7845	1.7845
H6	2.1230	1.0900	3.1085	2.6027	1.7845		1.7558
H7	2.1230	1.0900	3.1085	2.6027	1.7845	1.7558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.929	C1	C2	H6	109.528
C1	C2	H7	109.528	C2	C1	O3	129.521
C2	C1	F4	110.429	O3	C1	F4	120.050
H5	C2	H6	110.253	H5	C2	H7	110.253
H6	C2	H7	107.306

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.880
2	C	-0.420
3	O	-0.623
4	F	-0.369
5	H	0.178
6	H	0.177
7	H	0.177

	x	y	z	Total
	1.814	-2.436	0.000	3.037
CHELPG
AIM
ESP

	x	y	z
x	4.522	-0.096	0.000
y	-0.096	5.143	0.000
z	0.000	0.000	3.467

<r²>	68.232
(<r²>)^1/2	8.260

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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