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	hartrees
Energy at 0K	-139.603865
Energy at 298.15K	-139.606854
HF Energy	-139.603865
Nuclear repulsion energy	36.759486

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	2965	2947	34.52	178.75	0.02	0.04
2	A₁	1394	1386	0.26	0.95	0.16	0.27
3	A₁	1006	1000	103.25	5.31	0.46	0.63
4	E	3064	3045	27.28	50.16	0.75	0.86
4	E	3064	3045	27.28	50.15	0.75	0.86
5	E	1406	1398	4.99	4.91	0.75	0.86
5	E	1406	1398	4.99	4.91	0.75	0.86
6	E	1132	1125	0.40	1.64	0.75	0.86
6	E	1131	1125	0.40	1.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.645
F2	0.000	0.000	0.762
H3	0.000	1.049	-0.997
H4	0.908	-0.524	-0.997
H5	-0.908	-0.524	-0.997

	C1	F2	H3	H4	H5
C1		1.4079	1.1060	1.1060	1.1060
F2	1.4079		2.0480	2.0480	2.0480
H3	1.1060	2.0480		1.8166	1.8166
H4	1.1060	2.0480	1.8166		1.8166
H5	1.1060	2.0480	1.8166	1.8166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.512	F2	C1	H4	108.512
F2	C1	H5	108.512	H3	C1	H4	110.413
H3	C1	H5	110.413	H4	C1	H5	110.413

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

using model chemistry: PBEPBE/aug-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	1.011
2	F	-0.379
3	H	-0.211
4	H	-0.211
5	H	-0.211

	x	y	z	Total
	0.000	0.000	-1.803	1.803
CHELPG
AIM
ESP

<r²>	21.728
(<r²>)^1/2	4.661

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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