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	hartrees
Energy at 0K	-253.036157
Energy at 298.15K	-253.039644
Nuclear repulsion energy	118.295113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3079	2.64
2	A'	3066	2957	0.09
3	A'	1914	1847	304.25
4	A'	1433	1382	14.40
5	A'	1373	1325	46.98
6	A'	1187	1145	200.02
7	A'	995	959	26.26
8	A'	830	801	74.75
9	A'	593	572	18.09
10	A'	409	394	0.18
11	A"	3144	3033	0.87
12	A"	1441	1390	8.03
13	A"	1047	1010	9.34
14	A"	566	546	4.96
15	A"	126	121	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.186	0.000
C2	1.075	-0.847	0.000
O3	0.087	1.370	0.000
F4	-1.237	-0.406	0.000
H5	2.054	-0.360	0.000
H6	0.966	-1.488	0.885
H7	0.966	-1.488	-0.885

	C1	C2	O3	F4	H5	H6	H7
C1		1.4908	1.1873	1.3715	2.1252	2.1255	2.1255
C2	1.4908		2.4271	2.3534	1.0935	1.0980	1.0980
O3	1.1873	2.4271		2.2158	2.6193	3.1182	3.1182
F4	1.3715	2.3534	2.2158		3.2912	2.6086	2.6086
H5	2.1252	1.0935	2.6193	3.2912		1.7998	1.7998
H6	2.1255	1.0980	3.1182	2.6086	1.7998		1.7697
H7	2.1255	1.0980	3.1182	2.6086	1.7998	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.689	C1	C2	H6	109.441
C1	C2	H7	109.441	C2	C1	O3	129.645
C2	C1	F4	110.544	O3	C1	F4	119.811
H5	C2	H6	110.423	H5	C2	H7	110.423
H6	C2	H7	107.387

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

using model chemistry: B3PW91/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	0.681
2	C	0.314
3	O	-0.416
4	F	-0.454
5	H	-0.077
6	H	-0.024
7	H	-0.024

	x	y	z	Total
	1.863	-2.403	0.000	3.041
CHELPG
AIM
ESP

	x	y	z
x	4.564	-0.110	0.000
y	-0.110	5.191	0.000
z	0.000	0.000	3.499

<r²>	68.422
(<r²>)^1/2	8.272

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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