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	hartrees
Energy at 0K	-139.763354
Energy at 298.15K	-139.766352
HF Energy	-139.763354
Nuclear repulsion energy	36.888769

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	2948	2939	32.93	156.83	0.03	0.05
2	A₁	1448	1443	2.13	2.93	0.47	0.64
3	A₁	996	994	93.22	4.10	0.64	0.78
4	E	3019	3010	41.75	57.18	0.75	0.86
4	E	3019	3010	41.74	57.19	0.75	0.86
5	E	1454	1449	2.50	9.29	0.75	0.86
5	E	1454	1449	2.50	9.29	0.75	0.86
6	E	1156	1152	0.65	4.60	0.75	0.86
6	E	1156	1152	0.65	4.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.643
F2	0.000	0.000	0.762
H3	0.000	1.037	-1.000
H4	0.898	-0.519	-1.000
H5	-0.898	-0.519	-1.000

	C1	F2	H3	H4	H5
C1		1.4051	1.0972	1.0972	1.0972
F2	1.4051		2.0449	2.0449	2.0449
H3	1.0972	2.0449		1.7969	1.7969
H4	1.0972	2.0449	1.7969		1.7969
H5	1.0972	2.0449	1.7969	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.991	F2	C1	H4	108.991
F2	C1	H5	108.991	H3	C1	H4	109.947
H3	C1	H5	109.947	H4	C1	H5	109.947

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

using model chemistry: BLYP/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	0.054
2	F	-0.248
3	H	0.065
4	H	0.065
5	H	0.065

	x	y	z	Total
	0.000	0.000	-1.759	1.759
CHELPG
AIM
ESP

<r²>	21.545
(<r²>)^1/2	4.642

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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