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	hartrees
Energy at 0K	-139.644178
Energy at 298.15K	-139.647177
HF Energy	-139.644178
Nuclear repulsion energy	36.995530

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	2957	2924	35.07	183.89	0.02	0.04
2	A₁	1424	1408	0.45	0.90	0.08	0.14
3	A₁	1019	1008	103.78	5.03	0.45	0.62
4	E	3040	3006	28.33	49.90	0.75	0.86
4	E	3040	3006	28.33	49.93	0.75	0.86
5	E	1439	1423	5.15	4.55	0.75	0.86
5	E	1439	1423	5.15	4.55	0.75	0.86
6	E	1149	1136	0.58	1.59	0.75	0.86
6	E	1149	1136	0.58	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.640
F2	0.000	0.000	0.758
H3	0.000	1.040	-0.994
H4	0.901	-0.520	-0.994
H5	-0.901	-0.520	-0.994

	C1	F2	H3	H4	H5
C1		1.3983	1.0990	1.0990	1.0990
F2	1.3983		2.0380	2.0380	2.0380
H3	1.0990	2.0380		1.8020	1.8020
H4	1.0990	2.0380	1.8020		1.8020
H5	1.0990	2.0380	1.8020	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.799	F2	C1	H4	108.799
F2	C1	H5	108.799	H3	C1	H4	110.135
H3	C1	H5	110.135	H4	C1	H5	110.135

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.311
2	F	-0.349
3	H	0.220
4	H	0.220
5	H	0.220

	x	y	z	Total
	0.000	0.000	-1.765	1.765
CHELPG
AIM
ESP

<r²>	21.539
(<r²>)^1/2	4.641

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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