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	hartrees
Energy at 0K	-251.909969
Energy at 298.15K	-251.913679
HF Energy	-251.909969
Nuclear repulsion energy	120.621614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3305	2995	6.76
2	A'	3193	2894	1.58
3	A'	2082	1887	402.67
4	A'	1584	1436	12.86
5	A'	1539	1395	41.60
6	A'	1341	1216	253.15
7	A'	1107	1003	39.15
8	A'	930	843	33.15
9	A'	661	599	28.85
10	A'	446	405	0.01
11	A"	3254	2950	6.09
12	A"	1595	1446	6.88
13	A"	1176	1066	11.97
14	A"	635	575	12.33
15	A"	145	132	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.183	0.000
C2	1.020	-0.900	0.000
O3	0.147	1.333	0.000
F4	-1.228	-0.318	0.000
H5	2.006	-0.467	0.000
H6	0.877	-1.520	0.874
H7	0.877	-1.520	-0.874

	C1	C2	O3	F4	H5	H6	H7
C1		1.4874	1.1594	1.3263	2.1085	2.1056	2.1056
C2	1.4874		2.3974	2.3220	1.0765	1.0815	1.0815
O3	1.1594	2.3974		2.1484	2.5880	3.0719	3.0719
F4	1.3263	2.3220	2.1484		3.2372	2.5771	2.5771
H5	2.1085	1.0765	2.5880	3.2372		1.7736	1.7736
H6	2.1056	1.0815	3.0719	2.5771	1.7736		1.7490
H7	2.1056	1.0815	3.0719	2.5771	1.7736	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.611	C1	C2	H6	109.083
C1	C2	H7	109.083	C2	C1	O3	129.445
C2	C1	F4	111.098	O3	C1	F4	119.458
H5	C2	H6	110.549	H5	C2	H7	110.549
H6	C2	H7	107.924

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

using model chemistry: HF/Def2TZVPP

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	0.514
2	C	-0.177
3	O	-0.365
4	F	-0.250
5	H	0.105
6	H	0.087
7	H	0.087

	x	y	z	Total
	1.483	-2.806	0.000	3.173
CHELPG
AIM
ESP

	x	y	z
x	3.690	0.038	0.000
y	0.038	4.423	0.000
z	0.000	0.000	3.038

<r²>	66.634
(<r²>)^1/2	8.163

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

using model chemistry: HF/Def2TZVPP

States and conformations

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