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	hartrees
Energy at 0K	-139.689941
Energy at 298.15K	-139.692935
HF Energy	-139.689941
Nuclear repulsion energy	36.808127

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	2973	2973	40.58	184.77	0.02	0.04
2	A₁	1417	1417	0.87	0.90	0.16	0.28
3	A₁	994	994	110.14	5.34	0.40	0.57
4	E	3070	3070	37.49	50.92	0.75	0.86
4	E	3070	3070	37.49	50.92	0.75	0.86
5	E	1431	1431	3.94	4.54	0.75	0.86
5	E	1431	1431	3.95	4.54	0.75	0.86
6	E	1150	1150	0.75	1.84	0.75	0.86
6	E	1150	1150	0.75	1.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.646
F2	0.000	0.000	0.762
H3	0.000	1.046	-0.994
H4	0.905	-0.523	-0.994
H5	-0.905	-0.523	-0.994

	C1	F2	H3	H4	H5
C1		1.4078	1.1020	1.1020	1.1020
F2	1.4078		2.0438	2.0438	2.0438
H3	1.1020	2.0438		1.8110	1.8110
H4	1.1020	2.0438	1.8110		1.8110
H5	1.1020	2.0438	1.8110	1.8110

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.422	F2	C1	H4	108.422
F2	C1	H5	108.422	H3	C1	H4	110.499
H3	C1	H5	110.499	H4	C1	H5	110.499

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

using model chemistry: B97D3/daug-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	1.267
2	F	-0.618
3	H	-0.216
4	H	-0.216
5	H	-0.216

	x	y	z	Total
	0.000	0.000	-1.840	1.840
CHELPG
AIM
ESP

<r²>	21.615
(<r²>)^1/2	4.649

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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