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	hartrees
Energy at 0K	-251.893757
Energy at 298.15K	-251.897458
HF Energy	-251.893757
Nuclear repulsion energy	120.483283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3009	6.14
2	A'	3199	2907	1.45
3	A'	2092	1901	416.12
4	A'	1589	1443	13.04
5	A'	1540	1400	41.73
6	A'	1338	1215	267.82
7	A'	1107	1006	43.50
8	A'	927	842	37.23
9	A'	662	602	29.59
10	A'	449	408	0.02
11	A"	3264	2966	6.05
12	A"	1596	1450	8.37
13	A"	1176	1069	12.65
14	A"	630	573	15.82
15	A"	137	124	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	0.986	-0.940	0.000
O3	0.203	1.329	0.000
F4	-1.242	-0.272	0.000
H5	1.988	-0.542	0.000
H6	0.825	-1.556	0.876
H7	0.825	-1.556	-0.876

	C1	C2	O3	F4	H5	H6	H7
C1		1.4953	1.1621	1.3232	2.1162	2.1159	2.1159
C2	1.4953		2.3996	2.3259	1.0782	1.0829	1.0829
O3	1.1621	2.3996		2.1565	2.5849	3.0781	3.0781
F4	1.3232	2.3259	2.1565		3.2411	2.5864	2.5864
H5	2.1162	1.0782	2.5849	3.2411		1.7743	1.7743
H6	2.1159	1.0829	3.0781	2.5864	1.7743		1.7519
H7	2.1159	1.0829	3.0781	2.5864	1.7743	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.570	C1	C2	H6	109.265
C1	C2	H7	109.265	C2	C1	O3	128.679
C2	C1	F4	111.075	O3	C1	F4	120.245
H5	C2	H6	110.369	H5	C2	H7	110.369
H6	C2	H7	107.972

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

using model chemistry: HF/TZVP

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	0.474
2	C	-0.252
3	O	-0.359
4	F	-0.230
5	H	0.126
6	H	0.121
7	H	0.121

	x	y	z	Total
	1.625	-2.834	0.000	3.266
CHELPG
AIM
ESP

	x	y	z
x	3.440	0.126	0.000
y	0.126	4.306	0.000
z	0.000	0.000	2.848

<r²>	66.865
(<r²>)^1/2	8.177

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

using model chemistry: HF/TZVP

States and conformations

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