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	hartrees
Energy at 0K	-252.988921
Energy at 298.15K	-252.992353
HF Energy	-252.988921
Nuclear repulsion energy	118.907035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3051	1.30
2	A'	3101	2937	0.06
3	A'	2001	1895	291.99
4	A'	1496	1417	11.70
5	A'	1429	1353	64.15
6	A'	1276	1208	212.13
7	A'	1026	972	21.08
8	A'	891	844	28.69
9	A'	614	582	22.28
10	A'	413	391	0.05
11	A"	3175	3007	0.67
12	A"	1497	1418	9.29
13	A"	1081	1024	11.12
14	A"	570	540	5.99
15	A"	75	71	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.014	-0.917	0.000
O3	0.176	1.358	0.000
F4	-1.249	-0.322	0.000
H5	2.017	-0.494	0.000
H6	0.866	-1.545	0.882
H7	0.866	-1.545	-0.882

	C1	C2	O3	F4	H5	H6	H7
C1		1.4979	1.1851	1.3478	2.1283	2.1268	2.1268
C2	1.4979		2.4241	2.3397	1.0883	1.0931	1.0931
O3	1.1851	2.4241		2.2021	2.6113	3.1115	3.1115
F4	1.3478	2.3397	2.2021		3.2701	2.5972	2.5972
H5	2.1283	1.0883	2.6113	3.2701		1.7912	1.7912
H6	2.1268	1.0931	3.1115	2.5972	1.7912		1.7637
H7	2.1268	1.0931	3.1115	2.5972	1.7912	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.746	C1	C2	H6	109.346
C1	C2	H7	109.346	C2	C1	O3	128.865
C2	C1	F4	110.495	O3	C1	F4	120.640
H5	C2	H6	110.399	H5	C2	H7	110.399
H6	C2	H7	107.564

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

using model chemistry: M06-2X/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	0.616
2	C	-0.584
3	O	-0.394
4	F	-0.273
5	H	0.211
6	H	0.212
7	H	0.212

	x	y	z	Total
	1.392	-2.468	0.000	2.833
CHELPG
AIM
ESP

	x	y	z
x	3.359	0.066	0.000
y	0.066	4.180	0.000
z	0.000	0.000	2.646

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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