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	hartrees
Energy at 0K	-139.644337
Energy at 298.15K	-139.647332
HF Energy	-139.644337
Nuclear repulsion energy	36.998511

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	2957	35.03	183.81	0.02	0.03
2	A₁	1424	1424	0.48	0.87	0.10	0.18
3	A₁	1019	1019	103.83	5.00	0.42	0.59
4	E	3039	3039	28.50	49.90	0.75	0.86
4	E	3039	3039	28.50	50.04	0.75	0.86
5	E	1438	1438	5.11	4.50	0.75	0.86
5	E	1438	1438	5.11	4.50	0.75	0.86
6	E	1149	1149	0.58	1.61	0.75	0.86
6	E	1149	1149	0.58	1.61	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		1.3981	1.0990	1.0990	1.0990
F2	1.3981		2.0378	2.0378	2.0378
H3	1.0990	2.0378		1.8019	1.8019
H4	1.0990	2.0378	1.8019		1.8019
H5	1.0990	2.0378	1.8019	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.802	F2	C1	H4	108.802
F2	C1	H5	108.802	H3	C1	H4	110.132
H3	C1	H5	110.132	H4	C1	H5	110.132

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

using model chemistry: PBEPBE/daug-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	-0.320
2	F	-0.654
3	H	0.325
4	H	0.325
5	H	0.325

	x	y	z	Total
	0.000	0.000	-1.761	1.761
CHELPG
AIM
ESP

<r²>	21.535
(<r²>)^1/2	4.641

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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