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	hartrees
Energy at 0K	-139.611877
Energy at 298.15K	-139.614894
HF Energy	-139.611877
Nuclear repulsion energy	37.195481

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	3051	3051	34.31	175.68	0.02	0.04
2	A₁	1447	1447	0.39	0.74	0.16	0.27
3	A₁	1073	1073	111.62	5.28	0.40	0.57
4	E	3154	3154	27.24	45.93	0.75	0.86
4	E	3154	3154	27.24	45.93	0.75	0.86
5	E	1459	1459	5.79	4.33	0.75	0.86
5	E	1459	1459	5.79	4.34	0.75	0.86
6	E	1178	1178	0.73	1.57	0.75	0.86
6	E	1178	1178	0.73	1.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.635
F2	0.000	0.000	0.753
H3	0.000	1.040	-0.987
H4	0.901	-0.520	-0.987
H5	-0.901	-0.520	-0.987

	C1	F2	H3	H4	H5
C1		1.3880	1.0977	1.0977	1.0977
F2	1.3880		2.0267	2.0267	2.0267
H3	1.0977	2.0267		1.8012	1.8012
H4	1.0977	2.0267	1.8012		1.8012
H5	1.0977	2.0267	1.8012	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.677	F2	C1	H4	108.677
F2	C1	H5	108.677	H3	C1	H4	110.253
H3	C1	H5	110.253	H4	C1	H5	110.253

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

using model chemistry: PBE1PBE/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	1.109
2	F	-0.653
3	H	-0.152
4	H	-0.152
5	H	-0.152

	x	y	z	Total
	0.000	0.000	-1.831	1.831
CHELPG
AIM
ESP

<r²>	21.289
(<r²>)^1/2	4.614

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

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

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