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	hartrees
Energy at 0K	-253.166566
Energy at 298.15K	-253.170084
Nuclear repulsion energy	118.472991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3060	6.59
2	A'	3059	2956	0.81
3	A'	1928	1863	290.72
4	A'	1488	1438	15.58
5	A'	1416	1368	42.08
6	A'	1203	1162	197.07
7	A'	1009	975	49.57
8	A'	831	803	61.39
9	A'	600	580	17.90
10	A'	411	398	0.11
11	A"	3116	3011	4.34
12	A"	1490	1440	10.28
13	A"	1079	1042	10.52
14	A"	571	552	5.68
15	A"	138	133	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.191	0.000
C2	1.057	-0.869	0.000
O3	0.114	1.367	0.000
F4	-1.242	-0.382	0.000
H5	2.045	-0.413	0.000
H6	0.940	-1.507	0.879
H7	0.940	-1.507	-0.879

	C1	C2	O3	F4	H5	H6	H7
C1		1.4971	1.1814	1.3682	2.1320	2.1309	2.1309
C2	1.4971		2.4266	2.3507	1.0877	1.0924	1.0924
O3	1.1814	2.4266		2.2133	2.6258	3.1170	3.1170
F4	1.3682	2.3507	2.2133		3.2874	2.6082	2.6082
H5	2.1320	1.0877	2.6258	3.2874		1.7861	1.7861
H6	2.1309	1.0924	3.1170	2.6082	1.7861		1.7573
H7	2.1309	1.0924	3.1170	2.6082	1.7861	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.135	C1	C2	H6	109.762
C1	C2	H7	109.762	C2	C1	O3	129.532
C2	C1	F4	110.169	O3	C1	F4	120.299
H5	C2	H6	110.020	H5	C2	H7	110.020
H6	C2	H7	107.090

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

using model chemistry: B3LYP/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	ESP
1	C	0.433	0.790
2	C	-0.697	-0.526
3	O	-0.263	-0.467
4	F	-0.219	-0.278
5	H	0.246	0.152
6	H	0.249	0.164
7	H	0.249	0.164

	x	y	z	Total
	1.690	-2.300	0.000	2.854
CHELPG
AIM
ESP	1.709	-2.314	0.000	2.877

	x	y	z
x	3.606	0.002	0.000
y	0.002	4.364	0.000
z	0.000	0.000	2.744

<r²>	68.299
(<r²>)^1/2	8.264

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

using model chemistry: B3LYP/6-311G*

States and conformations

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