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	hartrees
Energy at 0K	-253.058738
Energy at 298.15K	-253.062172
HF Energy	-253.058738
Nuclear repulsion energy	117.761142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3075	5.05
2	A'	3008	2965	0.50
3	A'	1863	1837	285.24
4	A'	1445	1425	14.15
5	A'	1372	1352	33.78
6	A'	1151	1134	184.85
7	A'	975	961	57.84
8	A'	788	776	81.46
9	A'	581	573	13.99
10	A'	411	405	0.31
11	A"	3073	3028	2.52
12	A"	1449	1429	9.48
13	A"	1045	1030	8.63
14	A"	553	545	4.79
15	A"	118	116	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.191	0.000
C2	1.085	-0.843	0.000
O3	0.082	1.376	0.000
F4	-1.243	-0.420	0.000
H5	2.061	-0.356	0.000
H6	0.982	-1.484	0.882
H7	0.982	-1.484	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4990	1.1882	1.3849	2.1320	2.1325	2.1325
C2	1.4990		2.4358	2.3663	1.0906	1.0953	1.0953
O3	1.1882	2.4358		2.2316	2.6301	3.1257	3.1257
F4	1.3849	2.3663	2.2316		3.3043	2.6192	2.6192
H5	2.1320	1.0906	2.6301	3.3043		1.7932	1.7932
H6	2.1325	1.0953	3.1257	2.6192	1.7932		1.7643
H7	2.1325	1.0953	3.1257	2.6192	1.7932	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.831	C1	C2	H6	109.591
C1	C2	H7	109.591	C2	C1	O3	129.688
C2	C1	F4	110.215	O3	C1	F4	120.098
H5	C2	H6	110.241	H5	C2	H7	110.241
H6	C2	H7	107.305

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

using model chemistry: B97D3/TZVP

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	0.295
2	C	-0.346
3	O	-0.224
4	F	-0.168
5	H	0.146
6	H	0.148
7	H	0.148

	x	y	z	Total
	1.920	-2.299	0.000	2.996
CHELPG
AIM
ESP

	x	y	z
x	4.114	-0.003	0.000
y	-0.003	4.910	0.000
z	0.000	0.000	3.108

<r²>	68.951
(<r²>)^1/2	8.304

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

using model chemistry: B97D3/TZVP

States and conformations

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