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	hartrees
Energy at 0K	-253.057500
Energy at 298.15K	-253.060940
HF Energy	-253.057500
Nuclear repulsion energy	117.969925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3073	5.60
2	A'	3006	2964	0.67
3	A'	1862	1836	268.04
4	A'	1441	1421	13.60
5	A'	1365	1346	31.66
6	A'	1157	1141	179.95
7	A'	977	964	50.60
8	A'	799	788	66.83
9	A'	582	574	14.21
10	A'	407	402	0.18
11	A"	3068	3025	2.95
12	A"	1446	1426	7.23
13	A"	1043	1028	7.88
14	A"	556	548	3.74
15	A"	118	116	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.191	0.000
C2	1.073	-0.855	0.000
O3	0.098	1.374	0.000
F4	-1.244	-0.404	0.000
H5	2.053	-0.380	0.000
H6	0.961	-1.494	0.881
H7	0.961	-1.494	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4979	1.1879	1.3787	2.1307	2.1304	2.1304
C2	1.4979		2.4332	2.3598	1.0894	1.0942	1.0942
O3	1.1879	2.4332		2.2280	2.6268	3.1227	3.1227
F4	1.3787	2.3598	2.2280		3.2968	2.6125	2.6125
H5	2.1307	1.0894	2.6268	3.2968		1.7918	1.7918
H6	2.1304	1.0942	3.1227	2.6125	1.7918		1.7617
H7	2.1304	1.0942	3.1227	2.6125	1.7918	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.898	C1	C2	H6	109.602
C1	C2	H7	109.602	C2	C1	O3	129.056
C2	C1	F4	110.476	O3	C1	F4	120.468
H5	C2	H6	110.229	H5	C2	H7	110.229
H6	C2	H7	107.238

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

using model chemistry: B97D3/cc-pVTZ

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	0.306
2	C	-0.259
3	O	-0.208
4	F	-0.173
5	H	0.110
6	H	0.112
7	H	0.112

	x	y	z	Total
	1.697	-2.267	0.000	2.832
CHELPG
AIM
ESP

	x	y	z
x	4.224	-0.095	0.000
y	-0.095	4.863	0.000
z	0.000	0.000	3.178

<r²>	68.582
(<r²>)^1/2	8.281

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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