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	hartrees
Energy at 0K	-251.636400
Energy at 298.15K	-251.639894
HF Energy	-251.636400
Nuclear repulsion energy	117.532040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3065	1.08
2	A'	3114	2951	0.08
3	A'	1910	1811	195.03
4	A'	1531	1452	18.13
5	A'	1465	1388	54.70
6	A'	1255	1189	190.55
7	A'	1043	988	35.23
8	A'	853	808	15.62
9	A'	597	566	19.54
10	A'	399	378	0.21
11	A"	3179	3013	0.23
12	A"	1543	1462	15.58
13	A"	1117	1059	17.42
14	A"	581	551	3.56
15	A"	115	109	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.188	0.000
C2	1.060	-0.875	0.000
O3	0.120	1.383	0.000
F4	-1.249	-0.390	0.000
H5	2.043	-0.409	0.000
H6	0.943	-1.511	0.882
H7	0.943	-1.511	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.5006	1.2009	1.3765	2.1282	2.1335	2.1335
C2	1.5006		2.4452	2.3596	1.0878	1.0939	1.0939
O3	1.2009	2.4452		2.2397	2.6284	3.1350	3.1350
F4	1.3765	2.3596	2.2397		3.2924	2.6154	2.6154
H5	2.1282	1.0878	2.6284	3.2924		1.7897	1.7897
H6	2.1335	1.0939	3.1350	2.6154	1.7897		1.7642
H7	2.1335	1.0939	3.1350	2.6154	1.7897	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.586	C1	C2	H6	109.641
C1	C2	H7	109.641	C2	C1	O3	129.347
C2	C1	F4	110.123	O3	C1	F4	120.529
H5	C2	H6	110.231	H5	C2	H7	110.231
H6	C2	H7	107.482

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

using model chemistry: wB97X-D/3-21G*

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	0.669
2	C	-0.735
3	O	-0.443
4	F	-0.290
5	H	0.260
6	H	0.269
7	H	0.269

	x	y	z	Total
	1.795	-2.336	0.000	2.946
CHELPG
AIM
ESP

	x	y	z
x	3.005	0.068	0.000
y	0.068	3.812	0.000
z	0.000	0.000	2.205

<r²>	68.842
(<r²>)^1/2	8.297

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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