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	hartrees
Energy at 0K	-253.128571
Energy at 298.15K	-253.132111
Nuclear repulsion energy	119.252262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3066	2.34
2	A'	3079	2953	0.07
3	A'	1943	1863	300.26
4	A'	1467	1407	14.31
5	A'	1401	1344	49.94
6	A'	1222	1172	210.62
7	A'	1012	971	31.08
8	A'	861	826	50.32
9	A'	610	585	18.38
10	A'	417	400	0.07
11	A"	3147	3019	1.00
12	A"	1474	1414	8.32
13	A"	1071	1027	10.49
14	A"	578	554	4.69
15	A"	129	124	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.036	-0.882	0.000
O3	0.137	1.357	0.000
F4	-1.238	-0.356	0.000
H5	2.025	-0.437	0.000
H6	0.905	-1.515	0.878
H7	0.905	-1.515	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4876	1.1792	1.3515	2.1184	2.1164	2.1164
C2	1.4876		2.4127	2.3342	1.0846	1.0895	1.0895
O3	1.1792	2.4127		2.1964	2.6043	3.0990	3.0990
F4	1.3515	2.3342	2.1964		3.2641	2.5896	2.5896
H5	2.1184	1.0846	2.6043	3.2641		1.7847	1.7847
H6	2.1164	1.0895	3.0990	2.5896	1.7847		1.7551
H7	2.1164	1.0895	3.0990	2.5896	1.7847	1.7551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.900	C1	C2	H6	109.443
C1	C2	H7	109.443	C2	C1	O3	129.206
C2	C1	F4	110.515	O3	C1	F4	120.279
H5	C2	H6	110.347	H5	C2	H7	110.347
H6	C2	H7	107.315

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.322
2	C	-0.262
3	O	-0.227
4	F	-0.173
5	H	0.113
6	H	0.114
7	H	0.114

	x	y	z	Total
	1.594	-2.439	0.000	2.914
CHELPG
AIM
ESP

	x	y	z
x	3.983	-0.057	0.000
y	-0.057	4.668	0.000
z	0.000	0.000	3.088

<r²>	67.425
(<r²>)^1/2	8.211

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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