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	hartrees
Energy at 0K	-253.116867
Energy at 298.15K
HF Energy	-253.116867
Nuclear repulsion energy	119.171987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3061	2.67
2	A'	3085	2949	0.21
3	A'	1948	1862	309.26
4	A'	1470	1406	13.36
5	A'	1403	1341	45.17
6	A'	1223	1169	213.09
7	A'	1017	972	37.18
8	A'	857	819	51.95
9	A'	612	585	18.69
10	A'	423	404	0.06
11	A"	3157	3018	1.39
12	A"	1475	1410	8.30
13	A"	1066	1019	10.61
14	A"	569	544	4.98
15	A"	82i	79i	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.038	-0.884	0.000
O3	0.136	1.356	0.000
F4	-1.240	-0.354	0.000
H5	2.026	-0.435	0.000
H6	0.908	-1.514	0.879
H7	0.908	-1.514	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4905	1.1793	1.3521	2.1182	2.1177	2.1177
C2	1.4905		2.4155	2.3395	1.0846	1.0891	1.0891
O3	1.1793	2.4155		2.1951	2.6035	3.0999	3.0999
F4	1.3521	2.3395	2.1951		3.2666	2.5950	2.5950
H5	2.1182	1.0846	2.6035	3.2666		1.7850	1.7850
H6	2.1177	1.0891	3.0999	2.5950	1.7850		1.7576
H7	2.1177	1.0891	3.0999	2.5950	1.7850	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.678	C1	C2	H6	109.367
C1	C2	H7	109.367	C2	C1	O3	129.212
C2	C1	F4	110.682	O3	C1	F4	120.106
H5	C2	H6	110.405	H5	C2	H7	110.405
H6	C2	H7	107.581

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

using model chemistry: wB97X-D/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	0.328
2	C	-0.237
3	O	-0.234
4	F	-0.175
5	H	0.106
6	H	0.106
7	H	0.106

	x	y	z	Total
	1.588	-2.465	0.000	2.932
CHELPG
AIM
ESP

	x	y	z
x	3.983	-0.038	0.000
y	-0.038	4.677	0.000
z	0.000	0.000	3.100

<r²>	67.527
(<r²>)^1/2	8.217

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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