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	hartrees
Energy at 0K	-253.016820
Energy at 298.15K	-253.020166
HF Energy	-253.016820
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3059	3.18
2	A'	3101	2941	0.47
3	A'	1973	1871	279.57
4	A'	1498	1421	13.00
5	A'	1433	1359	52.17
6	A'	1258	1193	213.54
7	A'	1031	977	28.90
8	A'	871	827	34.06
9	A'	607	576	20.27
10	A'	416	394	0.06
11	A"	3177	3013	1.89
12	A"	1504	1427	10.25
13	A"	1082	1026	11.81
14	A"	567	538	5.72
15	A"	34	33	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.027	-0.903	0.000
O3	0.159	1.362	0.000
F4	-1.248	-0.339	0.000
H5	2.025	-0.468	0.000
H6	0.890	-1.535	0.882
H7	0.890	-1.535	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4966	1.1865	1.3540	2.1277	2.1288	2.1288
C2	1.4966		2.4254	2.3440	1.0892	1.0937	1.0937
O3	1.1865	2.4254		2.2070	2.6131	3.1152	3.1152
F4	1.3540	2.3440	2.2070		3.2758	2.6042	2.6042
H5	2.1277	1.0892	2.6131	3.2758		1.7906	1.7906
H6	2.1288	1.0937	3.1152	2.6042	1.7906		1.7641
H7	2.1288	1.0937	3.1152	2.6042	1.7906	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.731	C1	C2	H6	109.555
C1	C2	H7	109.555	C2	C1	O3	128.997
C2	C1	F4	110.525	O3	C1	F4	120.478
H5	C2	H6	110.229	H5	C2	H7	110.229
H6	C2	H7	107.510

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

using model chemistry: wB97X-D/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
1	C	0.619
2	C	-0.609
3	O	-0.396
4	F	-0.265
5	H	0.216
6	H	0.217
7	H	0.217

	x	y	z	Total
	1.379	-2.514	0.000	2.867
CHELPG
AIM
ESP

	x	y	z
x	3.400	0.066	0.000
y	0.066	4.190	0.000
z	0.000	0.000	2.649

<r²>	67.743
(<r²>)^1/2	8.231

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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