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	hartrees
Energy at 0K	-139.623572
Energy at 298.15K	-139.626587
HF Energy	-139.623572
Nuclear repulsion energy	37.172798

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	34.54	176.14	0.02	0.04
2	A₁	1446	1446	0.39	0.74	0.16	0.28
3	A₁	1067	1067	112.05	5.36	0.40	0.57
4	E	3153	3153	27.67	46.29	0.75	0.86
4	E	3153	3153	27.67	46.28	0.75	0.86
5	E	1459	1459	5.71	4.38	0.75	0.86
5	E	1459	1459	5.71	4.38	0.75	0.86
6	E	1177	1177	0.75	1.59	0.75	0.86
6	E	1177	1177	0.75	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.636
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		1.3895	1.0975	1.0975	1.0975
F2	1.3895		2.0274	2.0274	2.0274
H3	1.0975	2.0274		1.8012	1.8012
H4	1.0975	2.0274	1.8012		1.8012
H5	1.0975	2.0274	1.8012	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	H3	108.647	F2	C1	H4	108.647
F2	C1	H5	108.647	H3	C1	H4	110.282
H3	C1	H5	110.282	H4	C1	H5	110.282

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

using model chemistry: HSEh1PBE/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	1.155
2	F	-0.651
3	H	-0.168
4	H	-0.168
5	H	-0.168

	x	y	z	Total
	0.000	0.000	-1.842	1.842
CHELPG
AIM
ESP

<r²>	21.307
(<r²>)^1/2	4.616

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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