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	hartrees
Energy at 0K	-253.068679
Energy at 298.15K	-253.072180
Nuclear repulsion energy	118.585641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3077	2.43
2	A'	3083	2954	0.07
3	A'	1932	1851	311.69
4	A'	1440	1380	14.34
5	A'	1382	1324	50.81
6	A'	1201	1150	203.58
7	A'	1002	960	24.29
8	A'	843	808	70.57
9	A'	598	574	19.03
10	A'	411	394	0.15
11	A"	3164	3032	0.81
12	A"	1448	1388	8.07
13	A"	1054	1010	9.72
14	A"	570	546	5.27
15	A"	124	119	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.066	-0.854	0.000
O3	0.097	1.366	0.000
F4	-1.236	-0.395	0.000
H5	2.047	-0.375	0.000
H6	0.951	-1.493	0.884
H7	0.951	-1.493	-0.884

	C1	C2	O3	F4	H5	H6	H7
C1		1.4889	1.1851	1.3656	2.1225	2.1217	2.1217
C2	1.4889		2.4226	2.3474	1.0918	1.0964	1.0964
O3	1.1851	2.4226		2.2093	2.6144	3.1120	3.1120
F4	1.3656	2.3474	2.2093		3.2833	2.6019	2.6019
H5	2.1225	1.0918	2.6144	3.2833		1.7976	1.7976
H6	2.1217	1.0964	3.1120	2.6019	1.7976		1.7677
H7	2.1217	1.0964	3.1120	2.6019	1.7976	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.703	C1	C2	H6	109.364
C1	C2	H7	109.364	C2	C1	O3	129.566
C2	C1	F4	110.570	O3	C1	F4	119.864
H5	C2	H6	110.468	H5	C2	H7	110.468
H6	C2	H7	107.432

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.711
2	C	0.257
3	O	-0.439
4	F	-0.464
5	H	-0.058
6	H	-0.003
7	H	-0.003

	x	y	z	Total
	1.834	-2.439	0.000	3.051
CHELPG
AIM
ESP

	x	y	z
x	4.509	-0.103	0.000
y	-0.103	5.145	0.000
z	0.000	0.000	3.475

<r²>	68.169
(<r²>)^1/2	8.256

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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