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	hartrees
Energy at 0K	-252.896609
Energy at 298.15K	-252.900052
Nuclear repulsion energy	117.681616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	3080	3.70
2	A'	2994	2967	0.18
3	A'	1871	1854	265.95
4	A'	1419	1406	14.63
5	A'	1343	1331	47.72
6	A'	1156	1146	186.64
7	A'	967	958	34.87
8	A'	805	797	65.91
9	A'	580	574	14.74
10	A'	399	396	0.18
11	A"	3061	3033	1.57
12	A"	1422	1409	10.58
13	A"	1025	1016	9.42
14	A"	548	543	3.02
15	A"	134	132	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.192	0.000
C2	1.079	-0.847	0.000
O3	0.088	1.380	0.000
F4	-1.242	-0.417	0.000
H5	2.063	-0.367	0.000
H6	0.969	-1.492	0.884
H7	0.969	-1.492	-0.884

	C1	C2	O3	F4	H5	H6	H7
C1		1.4975	1.1918	1.3828	2.1373	2.1348	2.1348
C2	1.4975		2.4379	2.3599	1.0953	1.1000	1.1000
O3	1.1918	2.4379		2.2355	2.6371	3.1322	3.1322
F4	1.3828	2.3599	2.2355		3.3051	2.6129	2.6129
H5	2.1373	1.0953	2.6371	3.3051		1.8012	1.8012
H6	2.1348	1.1000	3.1322	2.6129	1.8012		1.7688
H7	2.1348	1.1000	3.1322	2.6129	1.8012	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.068	C1	C2	H6	109.589
C1	C2	H7	109.589	C2	C1	O3	129.702
C2	C1	F4	109.962	O3	C1	F4	120.336
H5	C2	H6	110.261	H5	C2	H7	110.261
H6	C2	H7	107.020

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

using model chemistry: PBEPBE/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	0.317
2	C	-0.369
3	O	-0.235
4	F	-0.193
5	H	0.156
6	H	0.162
7	H	0.162

	x	y	z	Total
	1.687	-2.203	0.000	2.775
CHELPG
AIM
ESP

	x	y	z
x	3.850	-0.046	0.000
y	-0.046	4.580	0.000
z	0.000	0.000	2.853

<r²>	68.840
(<r²>)^1/2	8.297

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

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

States and conformations

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