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	hartrees
Energy at 0K	-253.035268
Energy at 298.15K	-253.038787
HF Energy	-252.766306
Nuclear repulsion energy	118.627463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3067	2.46
2	A'	3079	2959	0.17
3	A'	1889	1815	284.25
4	A'	1484	1426	14.67
5	A'	1415	1360	29.93
6	A'	1197	1150	192.87
7	A'	1012	973	46.68
8	A'	829	797	73.40
9	A'	597	574	17.86
10	A'	415	399	0.11
11	A"	3147	3024	0.97
12	A"	1492	1434	7.81
13	A"	1079	1037	7.97
14	A"	572	550	5.86
15	A"	129	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.185	0.000
C2	1.052	-0.873	0.000
O3	0.120	1.365	0.000
F4	-1.241	-0.375	0.000
H5	2.034	-0.413	0.000
H6	0.929	-1.504	0.878
H7	0.929	-1.504	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4923	1.1858	1.3617	2.1199	2.1186	2.1186
C2	1.4923		2.4242	2.3465	1.0836	1.0883	1.0883
O3	1.1858	2.4242		2.2095	2.6121	3.1076	3.1076
F4	1.3617	2.3465	2.2095		3.2747	2.5989	2.5989
H5	2.1199	1.0836	2.6121	3.2747		1.7832	1.7832
H6	2.1186	1.0883	3.1076	2.5989	1.7832		1.7557
H7	2.1186	1.0883	3.1076	2.5989	1.7832	1.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.751	C1	C2	H6	109.371
C1	C2	H7	109.371	C2	C1	O3	129.337
C2	C1	F4	110.524	O3	C1	F4	120.139
H5	C2	H6	110.385	H5	C2	H7	110.385
H6	C2	H7	107.539

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

using model chemistry: B2PLYP/aug-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	0.501
2	C	-0.575
3	O	-0.441
4	F	-0.306
5	H	0.307
6	H	0.256
7	H	0.256

	x	y	z	Total
	1.821	-2.372	0.000	2.991
CHELPG
AIM
ESP

	x	y	z
x	4.573	-0.084	0.000
y	-0.084	5.186	0.000
z	0.000	0.000	3.536

<r²>	68.293
(<r²>)^1/2	8.264

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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