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	hartrees
Energy at 0K	-253.015707
Energy at 298.15K	-253.019212
Nuclear repulsion energy	118.500106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3089	1.64
2	A'	3070	2963	0.19
3	A'	1941	1873	289.11
4	A'	1435	1385	13.97
5	A'	1376	1328	58.70
6	A'	1217	1175	205.35
7	A'	997	962	22.83
8	A'	853	823	49.81
9	A'	602	581	18.51
10	A'	408	394	0.08
11	A"	3151	3041	0.56
12	A"	1442	1392	9.36
13	A"	1052	1016	11.26
14	A"	570	550	3.93
15	A"	129	124	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.044	-0.881	0.000
O3	0.133	1.366	0.000
F4	-1.245	-0.364	0.000
H5	2.042	-0.430	0.000
H6	0.914	-1.522	0.885
H7	0.914	-1.522	-0.885

	C1	C2	O3	F4	H5	H6	H7
C1		1.4932	1.1871	1.3608	2.1331	2.1300	2.1300
C2	1.4932		2.4246	2.3464	1.0953	1.1003	1.1003
O3	1.1871	2.4246		2.2114	2.6209	3.1196	3.1196
F4	1.3608	2.3464	2.2114		3.2874	2.6049	2.6049
H5	2.1331	1.0953	2.6209	3.2874		1.8020	1.8020
H6	2.1300	1.1003	3.1196	2.6049	1.8020		1.7701
H7	2.1300	1.1003	3.1196	2.6049	1.8020	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.038	C1	C2	H6	109.502
C1	C2	H7	109.502	C2	C1	O3	129.190
C2	C1	F4	110.517	O3	C1	F4	120.293
H5	C2	H6	110.319	H5	C2	H7	110.319
H6	C2	H7	107.109

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

using model chemistry: B3PW91/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	0.201
2	C	-0.094
3	O	-0.181
4	F	-0.182
5	H	0.078
6	H	0.089
7	H	0.089

	x	y	z	Total
	1.556	-2.321	0.000	2.795
CHELPG
AIM
ESP

<r²>	67.906
(<r²>)^1/2	8.240

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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