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	hartrees
Energy at 0K	-252.825770
Energy at 298.15K	-252.829299
HF Energy	-252.825770
Nuclear repulsion energy	118.817595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3063	2.42
2	A'	3097	2943	0.19
3	A'	1970	1872	275.69
4	A'	1494	1419	13.86
5	A'	1427	1356	59.01
6	A'	1259	1197	208.85
7	A'	1026	975	24.13
8	A'	879	835	33.27
9	A'	607	577	19.61
10	A'	412	391	0.07
11	A"	3171	3014	1.03
12	A"	1499	1424	10.35
13	A"	1081	1028	11.85
14	A"	572	544	4.92
15	A"	136	129	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.018	-0.907	0.000
O3	0.168	1.361	0.000
F4	-1.248	-0.333	0.000
H5	2.021	-0.480	0.000
H6	0.878	-1.541	0.881
H7	0.878	-1.541	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4933	1.1874	1.3510	2.1280	2.1276	2.1276
C2	1.4933		2.4221	2.3376	1.0896	1.0945	1.0945
O3	1.1874	2.4221		2.2071	2.6127	3.1145	3.1145
F4	1.3510	2.3376	2.2071		3.2721	2.5989	2.5989
H5	2.1280	1.0896	2.6127	3.2721		1.7908	1.7908
H6	2.1276	1.0945	3.1145	2.5989	1.7908		1.7622
H7	2.1276	1.0945	3.1145	2.5989	1.7908	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.961	C1	C2	H6	109.643
C1	C2	H7	109.643	C2	C1	O3	128.887
C2	C1	F4	110.445	O3	C1	F4	120.667
H5	C2	H6	110.159	H5	C2	H7	110.159
H6	C2	H7	107.233

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

using model chemistry: PBE1PBE/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	0.612
2	C	-0.632
3	O	-0.389
4	F	-0.260
5	H	0.221
6	H	0.223
7	H	0.223

	x	y	z	Total
	1.362	-2.467	0.000	2.818
CHELPG
AIM
ESP

	x	y	z
x	3.411	0.048	0.000
y	0.048	4.208	0.000
z	0.000	0.000	2.641

<r²>	67.626
(<r²>)^1/2	8.224

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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