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	hartrees
Energy at 0K	-253.110579
Energy at 298.15K	-253.114091
Nuclear repulsion energy	118.786894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3065	3.84
2	A'	3059	2952	0.51
3	A'	1922	1855	254.76
4	A'	1467	1415	11.63
5	A'	1397	1348	35.63
6	A'	1224	1181	191.97
7	A'	1009	974	32.92
8	A'	856	826	31.85
9	A'	603	582	17.76
10	A'	408	394	0.04
11	A"	3124	3014	2.07
12	A"	1474	1422	6.81
13	A"	1070	1032	8.90
14	A"	574	554	4.82
15	A"	129	125	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.017	-0.915	0.000
O3	0.172	1.360	0.000
F4	-1.249	-0.325	0.000
H5	2.021	-0.492	0.000
H6	0.872	-1.548	0.880
H7	0.872	-1.548	-0.880

	C1	C2	O3	F4	H5	H6	H7
C1		1.4996	1.1852	1.3500	2.1322	2.1318	2.1318
C2	1.4996		2.4267	2.3420	1.0888	1.0938	1.0938
O3	1.1852	2.4267		2.2039	2.6175	3.1174	3.1174
F4	1.3500	2.3420	2.2039		3.2745	2.6019	2.6019
H5	2.1322	1.0888	2.6175	3.2745		1.7910	1.7910
H6	2.1318	1.0938	3.1174	2.6019	1.7910		1.7605
H7	2.1318	1.0938	3.1174	2.6019	1.7910	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.905	C1	C2	H6	109.575
C1	C2	H7	109.575	C2	C1	O3	128.956
C2	C1	F4	110.431	O3	C1	F4	120.613
H5	C2	H6	110.285	H5	C2	H7	110.285
H6	C2	H7	107.170

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.506
3	O	-0.264
4	F	-0.089
5	H	0.159
6	H	0.164
7	H	0.164

	x	y	z	Total
	1.327	-2.377	0.000	2.722
CHELPG
AIM
ESP

	x	y	z
x	3.758	-0.039	0.000
y	-0.039	4.409	0.000
z	0.000	0.000	2.918

<r²>	67.705
(<r²>)^1/2	8.228

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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