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	hartrees
Energy at 0K	-252.819563
Energy at 298.15K	-252.822992
HF Energy	-252.819563
Nuclear repulsion energy	117.475668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3077	3.67
2	A'	3010	2960	0.34
3	A'	1877	1846	235.70
4	A'	1450	1426	13.85
5	A'	1372	1350	43.33
6	A'	1192	1172	188.17
7	A'	983	967	29.64
8	A'	829	815	38.95
9	A'	577	568	15.01
10	A'	398	391	0.17
11	A"	3078	3027	1.54
12	A"	1454	1430	9.89
13	A"	1040	1023	9.51
14	A"	547	538	2.80
15	A"	130	127	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.050	-0.886	0.000
O3	0.137	1.381	0.000
F4	-1.254	-0.374	0.000
H5	2.051	-0.436	0.000
H6	0.924	-1.530	0.887
H7	0.924	-1.530	-0.887

	C1	C2	O3	F4	H5	H6	H7
C1		1.5026	1.2004	1.3750	2.1439	2.1436	2.1436
C2	1.5026		2.4448	2.3604	1.0979	1.1028	1.1028
O3	1.2004	2.4448		2.2400	2.6395	3.1438	3.1438
F4	1.3750	2.3604	2.2400		3.3059	2.6209	2.6209
H5	2.1439	1.0979	2.6395	3.3059		1.8035	1.8035
H6	2.1436	1.1028	3.1438	2.6209	1.8035		1.7734
H7	2.1436	1.1028	3.1438	2.6209	1.8035	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.081	C1	C2	H6	109.771
C1	C2	H7	109.771	C2	C1	O3	129.156
C2	C1	F4	110.136	O3	C1	F4	120.707
H5	C2	H6	110.069	H5	C2	H7	110.069
H6	C2	H7	107.031

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

using model chemistry: PBEPBEultrafine/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	0.544
2	C	-0.584
3	O	-0.354
4	F	-0.228
5	H	0.204
6	H	0.209
7	H	0.209

	x	y	z	Total
	1.382	-2.317	0.000	2.698
CHELPG
AIM
ESP

	x	y	z
x	3.620	0.006	0.001
y	0.006	4.385	-0.000
z	0.001	-0.000	2.697

<r²>	68.770
(<r²>)^1/2	8.293

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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