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	hartrees
Energy at 0K	-139.752824
Energy at 298.15K	-139.755848
HF Energy	-139.752824
Nuclear repulsion energy	37.510661

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	3057	3057	30.50	153.03	0.03	0.06
2	A₁	1489	1489	1.67	1.63	0.55	0.71
3	A₁	1094	1094	109.51	4.58	0.57	0.73
4	E	3144	3144	33.13	50.55	0.75	0.86
4	E	3144	3144	33.13	50.55	0.75	0.86
5	E	1497	1497	3.89	8.68	0.75	0.86
5	E	1497	1497	3.89	8.68	0.75	0.86
6	E	1201	1201	0.86	3.90	0.75	0.86
6	E	1201	1201	0.86	3.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.629
F2	0.000	0.000	0.747
H3	0.000	1.029	-0.983
H4	0.891	-0.514	-0.983
H5	-0.891	-0.514	-0.983

	C1	F2	H3	H4	H5
C1		1.3761	1.0879	1.0879	1.0879
F2	1.3761		2.0130	2.0130	2.0130
H3	1.0879	2.0130		1.7815	1.7815
H4	1.0879	2.0130	1.7815		1.7815
H5	1.0879	2.0130	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	109.009	F2	C1	H4	109.009
F2	C1	H5	109.009	H3	C1	H4	109.930
H3	C1	H5	109.930	H4	C1	H5	109.930

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

using model chemistry: B1B95/Def2TZVPP

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	-0.070
2	F	-0.245
3	H	0.105
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	-1.807	1.807
CHELPG
AIM
ESP

<r²>	20.977
(<r²>)^1/2	4.580

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

using model chemistry: B1B95/Def2TZVPP

States and conformations

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