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	hartrees
Energy at 0K	-252.955362
Energy at 298.15K	-252.950038
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3062	4.44
2	A'	3074	2952	0.59
3	A'	1933	1857	259.83
4	A'	1498	1439	12.88
5	A'	1427	1371	37.88
6	A'	1235	1186	202.00
7	A'	1021	980	35.80
8	A'	853	819	36.25
9	A'	597	574	18.40
10	A'	409	393	0.08
11	A"	3136	3012	2.75
12	A"	1503	1443	8.75
13	A"	1082	1039	9.82
14	A"	566	544	5.41
15	A"	136	130	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.032	-0.902	0.000
O3	0.157	1.367	0.000
F4	-1.253	-0.345	0.000
H5	2.032	-0.467	0.000
H6	0.898	-1.537	0.882
H7	0.898	-1.537	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.5007	1.1906	1.3615	2.1346	2.1346	2.1346
C2	1.5007		2.4323	2.3524	1.0901	1.0950	1.0950
O3	1.1906	2.4323		2.2184	2.6229	3.1244	3.1244
F4	1.3615	2.3524	2.2184		3.2873	2.6125	2.6125
H5	2.1346	1.0901	2.6229	3.2873		1.7914	1.7914
H6	2.1346	1.0950	3.1244	2.6125	1.7914		1.7637
H7	2.1346	1.0950	3.1244	2.6125	1.7914	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.942	C1	C2	H6	109.658
C1	C2	H7	109.658	C2	C1	O3	128.954
C2	C1	F4	110.454	O3	C1	F4	120.592
H5	C2	H6	110.132	H5	C2	H7	110.132
H6	C2	H7	107.279

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	C	0.595	0.721	1.626	0.715
2	C	-0.539	-0.386	-0.008	-0.456
3	O	-0.382	-0.459	-1.182	-0.451
4	F	-0.259	-0.245	-0.627	-0.238
5	H	0.193	0.115	0.064	0.136
6	H	0.196	0.127	0.064	0.147
7	H	0.196	0.127	0.064	0.147

	x	y	Total
	1.409	-2.414	2.795
CHELPG	1.431	-2.421	2.812
AIM	-1.021	1.531	1.840
ESP	1.426	-2.423	2.812

<r²>	68.183
(<r²>)^1/2	8.257

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

using model chemistry: G3B3

States and conformations

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