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	hartrees
Energy at 0K	-250.406589
Energy at 298.15K	-250.410270
Nuclear repulsion energy	118.918547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3016	1.66
2	A'	3227	2912	0.07
3	A'	2049	1849	258.58
4	A'	1631	1473	19.00
5	A'	1579	1425	43.66
6	A'	1355	1223	229.30
7	A'	1128	1018	37.95
8	A'	905	817	11.91
9	A'	638	576	32.43
10	A'	420	379	0.19
11	A"	3281	2962	0.85
12	A"	1642	1482	12.42
13	A"	1211	1093	20.53
14	A"	626	565	12.90
15	A"	154	139	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.060	-0.863	0.000
O3	0.101	1.366	0.000
F4	-1.232	-0.388	0.000
H5	2.032	-0.399	0.000
H6	0.945	-1.491	0.874
H7	0.945	-1.491	-0.874

	C1	C2	O3	F4	H5	H6	H7
C1		1.4918	1.1834	1.3595	2.1150	2.1151	2.1151
C2	1.4918		2.4264	2.3410	1.0771	1.0830	1.0830
O3	1.1834	2.4264		2.2026	2.6164	3.1051	3.1051
F4	1.3595	2.3410	2.2026		3.2644	2.5926	2.5926
H5	2.1150	1.0771	2.6164	3.2644		1.7722	1.7722
H6	2.1151	1.0830	3.1051	2.5926	1.7722		1.7483
H7	2.1151	1.0830	3.1051	2.5926	1.7722	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.782	C1	C2	H6	109.434
C1	C2	H7	109.434	C2	C1	O3	129.830
C2	C1	F4	110.294	O3	C1	F4	119.876
H5	C2	H6	110.260	H5	C2	H7	110.260
H6	C2	H7	107.636

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

using model chemistry: HF/3-21G*

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	CHELPG
1	C	0.871	1.017
2	C	-0.726	-0.583
3	O	-0.545	-0.580
4	F	-0.397	-0.363
5	H	0.262	0.159
6	H	0.268	0.175
7	H	0.268	0.175

	x	y	z	Total
	2.027	-2.606	0.000	3.302
CHELPG	2.036	-2.609	0.000	3.309
AIM
ESP

	x	y	z
x	2.737	0.094	0.000
y	0.094	3.672	0.000
z	0.000	0.000	2.134

<r²>	68.084
(<r²>)^1/2	8.251

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

using model chemistry: HF/3-21G*

States and conformations

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