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	hartrees
Energy at 0K	-251.591350
Energy at 298.15K
HF Energy	-251.591350
Nuclear repulsion energy	117.594272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	2999	0.26
2	A'	3054	2893	0.57
3	A'	1930	1828	199.30
4	A'	1523	1442	19.42
5	A'	1452	1375	49.79
6	A'	1273	1206	201.49
7	A'	1035	980	22.37
8	A'	868	822	12.57
9	A'	604	572	21.90
10	A'	387	366	0.22
11	A"	3116	2952	0.02
12	A"	1527	1447	13.86
13	A"	1110	1051	16.67
14	A"	575	545	4.62
15	A"	91i	86i	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.189	0.000
C2	1.078	-0.852	0.000
O3	0.086	1.387	0.000
F4	-1.238	-0.418	0.000
H5	2.053	-0.370	0.000
H6	0.967	-1.489	0.883
H7	0.967	-1.489	-0.883

	C1	C2	O3	F4	H5	H6	H7
C1		1.4991	1.2010	1.3791	2.1280	2.1281	2.1281
C2	1.4991		2.4494	2.3568	1.0877	1.0937	1.0937
O3	1.2010	2.4494		2.2386	2.6379	3.1344	3.1344
F4	1.3791	2.3568	2.2386		3.2918	2.6054	2.6054
H5	2.1280	1.0877	2.6379	3.2918		1.7915	1.7915
H6	2.1281	1.0937	3.1344	2.6054	1.7915		1.7652
H7	2.1281	1.0937	3.1344	2.6054	1.7915	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.681	C1	C2	H6	109.329
C1	C2	H7	109.329	C2	C1	O3	129.910
C2	C1	F4	109.872	O3	C1	F4	120.218
H5	C2	H6	110.427	H5	C2	H7	110.427
H6	C2	H7	107.610

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

using model chemistry: M06-2X/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
1	C	0.668
2	C	-0.685
3	O	-0.441
4	F	-0.303
5	H	0.247
6	H	0.257
7	H	0.257

	x	y	z	Total
	1.831	-2.336	0.000	2.968
CHELPG
AIM
ESP

	x	y	z
x	2.943	0.063	0.000
y	0.063	3.795	0.000
z	0.000	0.000	2.180

<r²>	68.943
(<r²>)^1/2	8.303

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

using model chemistry: M06-2X/3-21G*

States and conformations

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