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	hartrees
Energy at 0K	-253.097336
Energy at 298.15K	-253.100878
Nuclear repulsion energy	119.084278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3058	4.91
2	A'	3086	2946	0.52
3	A'	1960	1870	307.83
4	A'	1489	1421	16.26
5	A'	1419	1354	56.48
6	A'	1228	1172	215.39
7	A'	1019	973	35.01
8	A'	860	821	54.43
9	A'	611	583	19.48
10	A'	415	396	0.07
11	A"	3155	3011	3.01
12	A"	1493	1425	11.11
13	A"	1081	1031	12.09
14	A"	578	551	5.42
15	A"	136	130	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.187	0.000
C2	1.037	-0.882	0.000
O3	0.135	1.359	0.000
F4	-1.240	-0.359	0.000
H5	2.029	-0.439	0.000
H6	0.910	-1.517	0.878
H7	0.910	-1.517	-0.878

	C1	C2	O3	F4	H5	H6	H7
C1		1.4899	1.1790	1.3548	2.1241	2.1227	2.1227
C2	1.4899		2.4153	2.3365	1.0863	1.0911	1.0911
O3	1.1790	2.4153		2.2001	2.6116	3.1053	3.1053
F4	1.3548	2.3365	2.2001		3.2703	2.5954	2.5954
H5	2.1241	1.0863	2.6116	3.2703		1.7846	1.7846
H6	2.1227	1.0911	3.1053	2.5954	1.7846		1.7555
H7	2.1227	1.0911	3.1053	2.5954	1.7846	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.091	C1	C2	H6	109.694
C1	C2	H7	109.694	C2	C1	O3	129.274
C2	C1	F4	110.354	O3	C1	F4	120.372
H5	C2	H6	110.097	H5	C2	H7	110.097
H6	C2	H7	107.120

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

using model chemistry: mPW1PW91/6-311G*

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	0.452
2	C	-0.746
3	O	-0.282
4	F	-0.214
5	H	0.262
6	H	0.264
7	H	0.264

	x	y	z	Total
	1.614	-2.385	0.000	2.880
CHELPG
AIM
ESP

<r²>	67.617
(<r²>)^1/2	8.223

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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