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	hartrees
Energy at 0K	-253.114028
Energy at 298.15K	-253.117506
Nuclear repulsion energy	117.995495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3062	2.69
2	A'	3065	2951	0.26
3	A'	1914	1843	316.65
4	A'	1473	1418	15.46
5	A'	1408	1356	36.33
6	A'	1190	1146	213.88
7	A'	1004	966	45.51
8	A'	823	793	74.65
9	A'	589	567	18.27
10	A'	412	396	0.19
11	A"	3133	3016	1.06
12	A"	1479	1424	10.42
13	A"	1068	1028	9.40
14	A"	565	544	6.46
15	A"	125	120	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.077	-0.852	0.000
O3	0.089	1.375	0.000
F4	-1.241	-0.406	0.000
H5	2.055	-0.371	0.000
H6	0.969	-1.491	0.882
H7	0.969	-1.491	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4973	1.1901	1.3759	2.1295	2.1296	2.1296
C2	1.4973		2.4361	2.3607	1.0895	1.0942	1.0942
O3	1.1901	2.4361		2.2228	2.6290	3.1246	3.1246
F4	1.3759	2.3607	2.2228		3.2960	2.6152	2.6152
H5	2.1295	1.0895	2.6290	3.2960		1.7916	1.7916
H6	2.1296	1.0942	3.1246	2.6152	1.7916		1.7638
H7	2.1296	1.0942	3.1246	2.6152	1.7916	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.806	C1	C2	H6	109.540
C1	C2	H7	109.540	C2	C1	O3	129.700
C2	C1	F4	110.420	O3	C1	F4	119.880
H5	C2	H6	110.253	H5	C2	H7	110.253
H6	C2	H7	107.411

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.536
2	C	-0.449
3	O	-0.383
4	F	-0.278
5	H	0.189
6	H	0.192
7	H	0.192

	x	y	z	Total
	1.976	-2.468	0.000	3.161
CHELPG
AIM
ESP

	x	y	z
x	4.162	-0.001	0.001
y	-0.001	4.975	-0.000
z	0.001	-0.000	3.146

<r²>	68.927
(<r²>)^1/2	8.302

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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