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	hartrees
Energy at 0K	-252.866068
Energy at 298.15K	-252.869573
HF Energy	-252.866068
Nuclear repulsion energy	118.598476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3070	1.62
2	A'	3088	2949	0.06
3	A'	1948	1860	327.77
4	A'	1468	1402	15.68
5	A'	1406	1342	53.77
6	A'	1214	1159	228.35
7	A'	1010	965	29.05
8	A'	853	814	64.91
9	A'	599	572	19.37
10	A'	414	395	0.15
11	A"	3167	3024	0.35
12	A"	1475	1409	11.27
13	A"	1066	1018	10.74
14	A"	570	545	5.82
15	A"	127	121	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.057	-0.865	0.000
O3	0.111	1.367	0.000
F4	-1.238	-0.384	0.000
H5	2.041	-0.400	0.000
H6	0.939	-1.502	0.881
H7	0.939	-1.502	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4900	1.1871	1.3629	2.1234	2.1228	2.1228
C2	1.4900		2.4245	2.3451	1.0889	1.0935	1.0935
O3	1.1871	2.4245		2.2105	2.6170	3.1139	3.1139
F4	1.3629	2.3451	2.2105		3.2797	2.6017	2.6017
H5	2.1234	1.0889	2.6170	3.2797		1.7906	1.7906
H6	2.1228	1.0935	3.1139	2.6017	1.7906		1.7617
H7	2.1228	1.0935	3.1139	2.6017	1.7906	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.872	C1	C2	H6	109.542
C1	C2	H7	109.542	C2	C1	O3	129.473
C2	C1	F4	110.492	O3	C1	F4	120.034
H5	C2	H6	110.264	H5	C2	H7	110.264
H6	C2	H7	107.316

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.516
2	C	-0.504
3	O	-0.378
4	F	-0.264
5	H	0.208
6	H	0.211
7	H	0.211

	x	y	z	Total
	1.860	-2.525	0.000	3.136
CHELPG
AIM
ESP

	x	y	z
x	4.069	0.012	0.000
y	0.012	4.907	0.000
z	0.000	0.000	3.104

<r²>	68.241
(<r²>)^1/2	8.261

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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