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	hartrees
Energy at 0K	-253.080183
Energy at 298.15K	-253.083554
Nuclear repulsion energy	116.552652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3084	4.09
2	A'	2981	2976	0.31
3	A'	1819	1816	273.00
4	A'	1399	1397	13.97
5	A'	1334	1331	27.48
6	A'	1116	1114	161.46
7	A'	954	952	46.77
8	A'	752	751	101.08
9	A'	556	555	14.18
10	A'	395	394	0.39
11	A"	3045	3039	1.42
12	A"	1406	1403	7.25
13	A"	1017	1015	6.63
14	A"	539	538	4.19
15	A"	120	120	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.193	0.000
C2	1.129	-0.802	0.000
O3	0.024	1.392	0.000
F4	-1.239	-0.479	0.000
H5	2.092	-0.269	0.000
H6	1.049	-1.452	0.890
H7	1.049	-1.452	-0.890

	C1	C2	O3	F4	H5	H6	H7
C1		1.5053	1.1989	1.4099	2.1426	2.1448	2.1448
C2	1.5053		2.4569	2.3903	1.1008	1.1051	1.1051
O3	1.1989	2.4569		2.2573	2.6528	3.1515	3.1515
F4	1.4099	2.3903	2.2573		3.3380	2.6413	2.6413
H5	2.1426	1.1008	2.6528	3.3380		1.8110	1.8110
H6	2.1448	1.1051	3.1515	2.6413	1.8110		1.7809
H7	2.1448	1.1051	3.1515	2.6413	1.8110	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.623	C1	C2	H6	109.547
C1	C2	H7	109.547	C2	C1	O3	130.276
C2	C1	F4	110.118	O3	C1	F4	119.606
H5	C2	H6	110.363	H5	C2	H7	110.363
H6	C2	H7	107.363

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.593
2	C	0.828
3	O	-0.336
4	F	-0.425
5	H	-0.251
6	H	-0.204
7	H	-0.204

	x	y	z	Total
	2.104	-2.183	0.000	3.032
CHELPG
AIM
ESP

	x	y	z
x	5.002	-0.143	0.000
y	-0.143	5.544	0.000
z	0.000	0.000	3.694

<r²>	70.314
(<r²>)^1/2	8.385

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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