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	hartrees
Energy at 0K	-253.098531
Energy at 298.15K	-253.102050
Nuclear repulsion energy	118.977540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3056	2.55
2	A'	3062	2944	0.10
3	A'	1924	1850	294.51
4	A'	1460	1404	14.37
5	A'	1392	1339	45.91
6	A'	1209	1162	207.80
7	A'	1005	966	33.99
8	A'	850	817	52.93
9	A'	605	581	17.56
10	A'	414	399	0.09
11	A"	3129	3009	1.08
12	A"	1467	1410	8.22
13	A"	1065	1024	10.15
14	A"	574	552	4.47
15	A"	126	121	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.042	-0.879	0.000
O3	0.131	1.360	0.000
F4	-1.240	-0.363	0.000
H5	2.030	-0.429	0.000
H6	0.915	-1.513	0.878
H7	0.915	-1.513	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4898	1.1814	1.3565	2.1215	2.1200	2.1200
C2	1.4898		2.4170	2.3400	1.0859	1.0908	1.0908
O3	1.1814	2.4170		2.2025	2.6091	3.1047	3.1047
F4	1.3565	2.3400	2.2025		3.2715	2.5958	2.5958
H5	2.1215	1.0859	2.6091	3.2715		1.7863	1.7863
H6	2.1200	1.0908	3.1047	2.5958	1.7863		1.7569
H7	2.1200	1.0908	3.1047	2.5958	1.7863	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.912	C1	C2	H6	109.500
C1	C2	H7	109.500	C2	C1	O3	129.233
C2	C1	F4	110.504	O3	C1	F4	120.263
H5	C2	H6	110.301	H5	C2	H7	110.301
H6	C2	H7	107.283

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

using model chemistry: B3PW91/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	0.324
2	C	-0.270
3	O	-0.227
4	F	-0.174
5	H	0.116
6	H	0.116
7	H	0.116

	x	y	z	Total
	1.616	-2.419	0.000	2.909
CHELPG
AIM
ESP

<r²>	67.675
(<r²>)^1/2	8.226

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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