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	hartrees
Energy at 0K	-139.709140
Energy at 298.15K	-139.712157
HF Energy	-139.709140
Nuclear repulsion energy	37.246915

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	3061	34.15	172.49	0.02	0.04
2	A₁	1449	1449	0.51	0.72	0.20	0.33
3	A₁	1073	1073	112.60	5.43	0.40	0.57
4	E	3162	3162	27.91	45.43	0.75	0.86
4	E	3162	3162	27.91	45.34	0.75	0.86
5	E	1462	1462	5.47	4.32	0.75	0.86
5	E	1462	1462	5.47	4.34	0.75	0.86
6	E	1180	1180	0.89	1.69	0.75	0.86
6	E	1180	1180	0.89	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.635
F2	0.000	0.000	0.752
H3	0.000	1.037	-0.985
H4	0.898	-0.519	-0.985
H5	-0.898	-0.519	-0.985

	C1	F2	H3	H4	H5
C1		1.3871	1.0948	1.0948	1.0948
F2	1.3871		2.0231	2.0231	2.0231
H3	1.0948	2.0231		1.7969	1.7969
H4	1.0948	2.0231	1.7969		1.7969
H5	1.0948	2.0231	1.7969	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.625	F2	C1	H4	108.625
F2	C1	H5	108.625	H3	C1	H4	110.304
H3	C1	H5	110.304	H4	C1	H5	110.304

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

using model chemistry: B1B95/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	1.323
2	F	-0.646
3	H	-0.226
4	H	-0.226
5	H	-0.226

	x	y	z	Total
	0.000	0.000	-1.851	1.851
CHELPG
AIM
ESP

<r²>	21.231
(<r²>)^1/2	4.608

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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