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	hartrees
Energy at 0K	-139.724706
Energy at 298.15K	-139.727722
HF Energy	-139.724706
Nuclear repulsion energy	37.185038

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	3061	2933	33.81	167.35	0.02	0.04
2	A₁	1455	1395	0.45	0.71	0.14	0.25
3	A₁	1068	1024	111.53	5.44	0.44	0.61
4	E	3163	3031	27.45	44.73	0.75	0.86
4	E	3163	3031	27.45	44.75	0.75	0.86
5	E	1465	1404	5.68	4.41	0.75	0.86
5	E	1465	1404	5.69	4.41	0.75	0.86
6	E	1181	1132	0.76	1.52	0.75	0.86
6	E	1181	1132	0.76	1.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.636
F2	0.000	0.000	0.753
H3	0.000	1.039	-0.987
H4	0.900	-0.520	-0.987
H5	-0.900	-0.520	-0.987

	C1	F2	H3	H4	H5
C1		1.3895	1.0965	1.0965	1.0965
F2	1.3895		2.0264	2.0264	2.0264
H3	1.0965	2.0264		1.7997	1.7997
H4	1.0965	2.0264	1.7997		1.7997
H5	1.0965	2.0264	1.7997	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.630	F2	C1	H4	108.630
F2	C1	H5	108.630	H3	C1	H4	110.299
H3	C1	H5	110.299	H4	C1	H5	110.299

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

using model chemistry: mPW1PW91/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	0.878
2	F	-0.426
3	H	-0.150
4	H	-0.150
5	H	-0.150

	x	y	z	Total
	0.000	0.000	-1.858	1.858
CHELPG
AIM
ESP

<r²>	21.279
(<r²>)^1/2	4.613

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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