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	hartrees
Energy at 0K	-139.594528
Energy at 298.15K	-139.597550
HF Energy	-139.594528
Nuclear repulsion energy	37.348937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3042	2925	28.18	142.47	0.03	0.07
2	A₁	1476	1419	5.47	4.03	0.64	0.78
3	A₁	1112	1069	101.52	4.10	0.65	0.79
4	E	3136	3015	39.10	63.24	0.75	0.86
4	E	3136	3015	39.10	63.24	0.75	0.86
5	E	1465	1408	3.35	14.10	0.75	0.86
5	E	1465	1408	3.35	14.10	0.75	0.86
6	E	1185	1140	0.96	4.53	0.75	0.86
6	E	1185	1140	0.96	4.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.626
F2	0.000	0.000	0.749
H3	0.000	1.038	-0.996
H4	0.899	-0.519	-0.996
H5	-0.899	-0.519	-0.996

	C1	F2	H3	H4	H5
C1		1.3746	1.1022	1.1022	1.1022
F2	1.3746		2.0306	2.0306	2.0306
H3	1.1022	2.0306		1.7978	1.7978
H4	1.1022	2.0306	1.7978		1.7978
H5	1.1022	2.0306	1.7978	1.7978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.651	F2	C1	H4	109.651
F2	C1	H5	109.651	H3	C1	H4	109.291
H3	C1	H5	109.291	H4	C1	H5	109.291

All results from a given calculation for CH₃F (Methyl fluoride)

using model chemistry: PBE1PBE/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	0.128
2	F	-0.254
3	H	0.042
4	H	0.042
5	H	0.042

	x	y	z	Total
	0.000	0.000	-1.717	1.717
CHELPG
AIM
ESP

<r²>	20.986
(<r²>)^1/2	4.581

All results from a given calculation for CH3F (Methyl fluoride)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃F (Methyl fluoride)