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	hartrees
Energy at 0K	-252.997900
Energy at 298.15K	-253.001411
Nuclear repulsion energy	118.536601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3067	3.30
2	A'	3084	2950	0.34
3	A'	1950	1866	268.83
4	A'	1492	1427	13.90
5	A'	1423	1361	50.05
6	A'	1244	1190	207.69
7	A'	1021	977	28.68
8	A'	865	827	35.60
9	A'	601	575	18.70
10	A'	410	392	0.09
11	A"	3155	3018	1.62
12	A"	1497	1432	10.03
13	A"	1078	1032	11.35
14	A"	569	545	4.81
15	A"	134	128	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.028	-0.901	0.000
O3	0.158	1.365	0.000
F4	-1.249	-0.343	0.000
H5	2.028	-0.468	0.000
H6	0.892	-1.536	0.881
H7	0.892	-1.536	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4961	1.1891	1.3569	2.1310	2.1307	2.1307
C2	1.4961		2.4269	2.3447	1.0900	1.0948	1.0948
O3	1.1891	2.4269		2.2131	2.6183	3.1195	3.1195
F4	1.3569	2.3447	2.2131		3.2800	2.6055	2.6055
H5	2.1310	1.0900	2.6183	3.2800		1.7909	1.7909
H6	2.1307	1.0948	3.1195	2.6055	1.7909		1.7629
H7	2.1307	1.0948	3.1195	2.6055	1.7909	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.980	C1	C2	H6	109.672
C1	C2	H7	109.672	C2	C1	O3	128.965
C2	C1	F4	110.441	O3	C1	F4	120.594
H5	C2	H6	110.114	H5	C2	H7	110.114
H6	C2	H7	107.245

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.611	0.723
2	C	-0.618	-0.510
3	O	-0.389	-0.453
4	F	-0.260	-0.235
5	H	0.217	0.152
6	H	0.219	0.162
7	H	0.219	0.162

	x	y	z	Total
	1.403	-2.446	0.000	2.820
CHELPG
AIM
ESP	1.418	-2.456	0.000	2.836

<r²>	67.859
(<r²>)^1/2	8.238

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

using model chemistry: B3PW91/6-31G*

States and conformations

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