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	hartrees
Energy at 0K	-251.901238
Energy at 298.15K	-251.904954
Nuclear repulsion energy	120.586053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3006	6.52
2	A'	3190	2905	1.47
3	A'	2077	1891	407.46
4	A'	1584	1442	13.18
5	A'	1539	1401	40.45
6	A'	1339	1219	248.73
7	A'	1107	1008	39.73
8	A'	929	846	34.16
9	A'	660	601	28.78
10	A'	446	406	0.02
11	A"	3252	2960	5.80
12	A"	1596	1453	6.81
13	A"	1178	1072	11.68
14	A"	635	578	12.37
15	A"	144	131	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.184	0.000
C2	0.980	-0.944	0.000
O3	0.210	1.327	0.000
F4	-1.242	-0.264	0.000
H5	1.984	-0.554	0.000
H6	0.815	-1.560	0.875
H7	0.815	-1.560	-0.875

	C1	C2	O3	F4	H5	H6	H7
C1		1.4942	1.1627	1.3200	2.1163	2.1138	2.1138
C2	1.4942		2.3983	2.3232	1.0771	1.0822	1.0822
O3	1.1627	2.3983		2.1545	2.5851	3.0765	3.0765
F4	1.3200	2.3232	2.1545		3.2383	2.5828	2.5828
H5	2.1163	1.0771	2.5851	3.2383		1.7731	1.7731
H6	2.1138	1.0822	3.0765	2.5828	1.7731		1.7493
H7	2.1138	1.0822	3.0765	2.5828	1.7731	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.719	C1	C2	H6	109.218
C1	C2	H7	109.218	C2	C1	O3	128.597
C2	C1	F4	111.136	O3	C1	F4	120.267
H5	C2	H6	110.402	H5	C2	H7	110.402
H6	C2	H7	107.843

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

using model chemistry: HF/aug-cc-pVTZ

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	0.575
2	C	-0.665
3	O	-0.526
4	F	-0.328
5	H	0.349
6	H	0.298
7	H	0.298

	x	y	z	Total
	1.492	-2.820	0.000	3.191
CHELPG
AIM
ESP

	x	y	z
x	3.984	-0.024	0.000
y	-0.024	4.659	0.000
z	0.000	0.000	3.289

<r²>	66.700
(<r²>)^1/2	8.167

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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