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	hartrees
Energy at 0K	-253.086380
Energy at 298.15K	-253.089910
Nuclear repulsion energy	119.096245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3068	3.25
2	A'	3075	2952	0.14
3	A'	1952	1874	303.48
4	A'	1463	1405	14.32
5	A'	1394	1339	56.20
6	A'	1217	1168	215.76
7	A'	1006	965	30.84
8	A'	855	821	54.83
9	A'	607	583	19.40
10	A'	409	392	0.08
11	A"	3147	3021	1.73
12	A"	1468	1409	10.13
13	A"	1063	1021	11.21
14	A"	570	547	5.04
15	A"	137	132	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.044	-0.874	0.000
O3	0.126	1.360	0.000
F4	-1.237	-0.369	0.000
H5	2.031	-0.422	0.000
H6	0.917	-1.507	0.878
H7	0.917	-1.507	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4884	1.1793	1.3562	2.1201	2.1174	2.1174
C2	1.4884		2.4150	2.3361	1.0855	1.0903	1.0903
O3	1.1793	2.4150		2.2010	2.6083	3.1012	3.1012
F4	1.3562	2.3361	2.2010		3.2682	2.5898	2.5898
H5	2.1201	1.0855	2.6083	3.2682		1.7862	1.7862
H6	2.1174	1.0903	3.1012	2.5898	1.7862		1.7565
H7	2.1174	1.0903	3.1012	2.5898	1.7862	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.922	C1	C2	H6	109.419
C1	C2	H7	109.419	C2	C1	O3	129.351
C2	C1	F4	110.334	O3	C1	F4	120.316
H5	C2	H6	110.355	H5	C2	H7	110.355
H6	C2	H7	107.325

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

using model chemistry: B1B95/6-311G**

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	0.372
2	C	-0.376
3	O	-0.271
4	F	-0.212
5	H	0.159
6	H	0.163
7	H	0.163

	x	y	z	Total
	1.651	-2.348	0.000	2.870
CHELPG
AIM
ESP

	x	y	z
x	3.604	-0.005	0.000
y	-0.005	4.371	0.000
z	0.000	0.000	2.761

<r²>	67.545
(<r²>)^1/2	8.219

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

using model chemistry: B1B95/6-311G**

States and conformations

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