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	hartrees
Energy at 0K	-251.833884
Energy at 298.15K	-251.837588
Nuclear repulsion energy	119.927787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3023	6.74
2	A'	3199	2913	1.38
3	A'	2075	1889	398.99
4	A'	1560	1420	12.73
5	A'	1519	1383	44.74
6	A'	1315	1197	236.41
7	A'	1094	997	34.96
8	A'	913	832	49.04
9	A'	650	592	30.08
10	A'	441	401	0.02
11	A"	3272	2980	5.76
12	A"	1571	1430	6.68
13	A"	1162	1058	11.69
14	A"	628	572	12.69
15	A"	151	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.013	-0.914	0.000
O3	0.169	1.340	0.000
F4	-1.241	-0.309	0.000
H5	2.011	-0.489	0.000
H6	0.863	-1.537	0.881
H7	0.863	-1.537	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4947	1.1675	1.3352	2.1205	2.1178	2.1178
C2	1.4947		2.4071	2.3337	1.0844	1.0890	1.0890
O3	1.1675	2.4071		2.1690	2.5956	3.0877	3.0877
F4	1.3352	2.3337	2.1690		3.2563	2.5905	2.5905
H5	2.1205	1.0844	2.5956	3.2563		1.7862	1.7862
H6	2.1178	1.0890	3.0877	2.5905	1.7862		1.7618
H7	2.1178	1.0890	3.0877	2.5905	1.7862	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.581	C1	C2	H6	109.090
C1	C2	H7	109.090	C2	C1	O3	129.011
C2	C1	F4	110.983	O3	C1	F4	120.005
H5	C2	H6	110.535	H5	C2	H7	110.535
H6	C2	H7	107.972

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

using model chemistry: HF/aug-cc-pVDZ

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	0.869
2	C	0.225
3	O	-0.563
4	F	-0.607
5	H	-0.014
6	H	0.045
7	H	0.045

	x	y	z	Total
	1.682	-2.761	0.000	3.233
CHELPG
AIM
ESP

	x	y	z
x	3.997	-0.032	0.000
y	-0.032	4.684	0.000
z	0.000	0.000	3.267

<r²>	67.278
(<r²>)^1/2	8.202

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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