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	hartrees
Energy at 0K	-251.862737
Energy at 298.15K	-251.866444
Nuclear repulsion energy	120.452061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3007	10.62
2	A'	3214	2907	2.74
3	A'	2109	1907	407.65
4	A'	1603	1450	13.45
5	A'	1552	1403	48.01
6	A'	1344	1215	256.43
7	A'	1113	1006	44.91
8	A'	930	841	39.28
9	A'	661	598	31.44
10	A'	444	401	0.02
11	A"	3276	2963	10.13
12	A"	1609	1455	8.06
13	A"	1183	1070	13.23
14	A"	634	573	14.74
15	A"	146	132	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	0.986	-0.937	0.000
O3	0.202	1.331	0.000
F4	-1.241	-0.277	0.000
H5	1.990	-0.543	0.000
H6	0.827	-1.556	0.874
H7	0.827	-1.556	-0.874

	C1	C2	O3	F4	H5	H6	H7
C1		1.4946	1.1615	1.3250	2.1192	2.1180	2.1180
C2	1.4946		2.3990	2.3229	1.0784	1.0832	1.0832
O3	1.1615	2.3990		2.1599	2.5897	3.0803	3.0803
F4	1.3250	2.3229	2.1599		3.2421	2.5847	2.5847
H5	2.1192	1.0784	2.5897	3.2421		1.7727	1.7727
H6	2.1180	1.0832	3.0803	2.5847	1.7727		1.7488
H7	2.1180	1.0832	3.0803	2.5847	1.7727	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.846	C1	C2	H6	109.462
C1	C2	H7	109.462	C2	C1	O3	128.734
C2	C1	F4	110.806	O3	C1	F4	120.460
H5	C2	H6	110.189	H5	C2	H7	110.189
H6	C2	H7	107.658

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.598	0.942	0.943
2	C	-0.703	-0.470	-0.567
3	O	-0.377	-0.567	-0.559
4	F	-0.278	-0.324	-0.318
5	H	0.256	0.131	0.159
6	H	0.252	0.144	0.171
7	H	0.252	0.144	0.171

	x	y	z	Total
	1.539	-2.705	0.000	3.112
CHELPG
AIM
ESP	1.545	-2.722	0.000	3.130

	x	y	z
x	3.184	0.106	0.000
y	0.106	3.992	0.000
z	0.000	0.000	2.598

<r²>	66.803
(<r²>)^1/2	8.173

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

using model chemistry: HF/6-311G*

States and conformations

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