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	hartrees
Energy at 0K	-253.102757
Energy at 298.15K	-253.106269
HF Energy	-253.102757
Nuclear repulsion energy	118.921082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3066	2.25
2	A'	3062	2955	0.07
3	A'	1917	1850	311.28
4	A'	1460	1409	14.96
5	A'	1393	1344	41.42
6	A'	1198	1156	208.17
7	A'	1003	968	36.34
8	A'	843	814	62.53
9	A'	602	581	17.49
10	A'	414	400	0.14
11	A"	3128	3019	0.70
12	A"	1466	1415	8.37
13	A"	1064	1027	9.57
14	A"	572	553	4.91
15	A"	124	120	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.048	-0.874	0.000
O3	0.124	1.360	0.000
F4	-1.240	-0.368	0.000
H5	2.033	-0.417	0.000
H6	0.923	-1.508	0.879
H7	0.923	-1.508	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4895	1.1820	1.3574	2.1200	2.1188	2.1188
C2	1.4895		2.4177	2.3427	1.0858	1.0907	1.0907
O3	1.1820	2.4177		2.2015	2.6083	3.1042	3.1042
F4	1.3574	2.3427	2.2015		3.2728	2.5980	2.5980
H5	2.1200	1.0858	2.6083	3.2728		1.7868	1.7868
H6	2.1188	1.0907	3.1042	2.5980	1.7868		1.7582
H7	2.1188	1.0907	3.1042	2.5980	1.7868	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.820	C1	C2	H6	109.429
C1	C2	H7	109.429	C2	C1	O3	129.285
C2	C1	F4	110.665	O3	C1	F4	120.050
H5	C2	H6	110.355	H5	C2	H7	110.355
H6	C2	H7	107.411

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

using model chemistry: B3PW91/aug-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	0.591
2	C	-0.507
3	O	-0.467
4	F	-0.312
5	H	0.265
6	H	0.215
7	H	0.215

	x	y	z	Total
	1.730	-2.444	0.000	2.994
CHELPG
AIM
ESP

	x	y	z
x	4.555	-0.106	0.000
y	-0.106	5.174	0.000
z	0.000	0.000	3.527

<r²>	67.861
(<r²>)^1/2	8.238

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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