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	hartrees
Energy at 0K	-253.054738
Energy at 298.15K	-253.058168
HF Energy	-253.054738
Nuclear repulsion energy	118.011952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3072	5.10
2	A'	3001	2962	0.61
3	A'	1861	1836	289.29
4	A'	1442	1423	14.95
5	A'	1366	1349	28.66
6	A'	1147	1132	180.72
7	A'	974	961	52.76
8	A'	792	782	79.64
9	A'	580	573	14.47
10	A'	407	402	0.24
11	A"	3064	3025	2.40
12	A"	1446	1428	7.56
13	A"	1041	1027	7.68
14	A"	555	547	4.38
15	A"	117	116	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.190	0.000
C2	1.077	-0.850	0.000
O3	0.091	1.373	0.000
F4	-1.242	-0.408	0.000
H5	2.055	-0.371	0.000
H6	0.968	-1.490	0.881
H7	0.968	-1.490	-0.881

	C1	C2	O3	F4	H5	H6	H7
C1		1.4978	1.1863	1.3790	2.1304	2.1304	2.1304
C2	1.4978		2.4326	2.3610	1.0892	1.0941	1.0941
O3	1.1863	2.4326		2.2251	2.6271	3.1219	3.1219
F4	1.3790	2.3610	2.2251		3.2976	2.6140	2.6140
H5	2.1304	1.0892	2.6271	3.2976		1.7916	1.7916
H6	2.1304	1.0941	3.1219	2.6140	1.7916		1.7615
H7	2.1304	1.0941	3.1219	2.6140	1.7916	1.7615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	109.909	C1	C2	H6	109.608
C1	C2	H7	109.608	C2	C1	O3	129.120
C2	C1	F4	110.597	O3	C1	F4	120.283
H5	C2	H6	110.212	H5	C2	H7	110.212
H6	C2	H7	107.251

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.893
2	C	-0.340
3	O	-0.634
4	F	-0.364
5	H	0.147
6	H	0.149
7	H	0.149

	x	y	z	Total
	1.838	-2.324	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	4.743	-0.125	0.000
y	-0.125	5.329	0.000
z	0.000	0.000	3.562

<r²>	68.748
(<r²>)^1/2	8.291

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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