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	hartrees
Energy at 0K	-251.704124
Energy at 298.15K	-251.707630
Nuclear repulsion energy	117.141839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3069	2.94
2	A'	3078	2961	0.09
3	A'	1870	1799	180.07
4	A'	1530	1471	18.20
5	A'	1452	1397	41.02
6	A'	1231	1185	172.27
7	A'	1025	986	42.04
8	A'	836	804	15.34
9	A'	585	563	17.34
10	A'	388	374	0.23
11	A"	3130	3011	1.29
12	A"	1541	1482	12.54
13	A"	1110	1068	12.94
14	A"	576	554	3.25
15	A"	141	136	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.192	0.000
C2	1.093	-0.837	0.000
O3	0.065	1.395	0.000
F4	-1.236	-0.444	0.000
H5	2.065	-0.346	0.000
H6	0.991	-1.477	0.882
H7	0.991	-1.477	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.5012	1.2047	1.3899	2.1337	2.1323	2.1323
C2	1.5012		2.4574	2.3618	1.0886	1.0947	1.0947
O3	1.2047	2.4574		2.2524	2.6517	3.1441	3.1441
F4	1.3899	2.3618	2.2524		3.3021	2.6088	2.6088
H5	2.1337	1.0886	2.6517	3.3021		1.7915	1.7915
H6	2.1323	1.0947	3.1441	2.6088	1.7915		1.7644
H7	2.1323	1.0947	3.1441	2.6088	1.7915	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.934	C1	C2	H6	109.458
C1	C2	H7	109.458	C2	C1	O3	130.188
C2	C1	F4	109.500	O3	C1	F4	120.313
H5	C2	H6	110.280	H5	C2	H7	110.280
H6	C2	H7	107.388

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

using model chemistry: B3LYP/3-21G*

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	0.640
2	C	-0.665
3	O	-0.428
4	F	-0.275
5	H	0.236
6	H	0.246
7	H	0.246

	x	y	z	Total
	1.732	-2.220	0.000	2.816
CHELPG
AIM
ESP

	x	y	z
x	3.072	0.047	0.000
y	0.047	3.861	0.000
z	0.000	0.000	2.216

<r²>	69.203
(<r²>)^1/2	8.319

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

using model chemistry: B3LYP/3-21G*

States and conformations

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