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	hartrees
Energy at 0K	-381.044817
Energy at 298.15K	-381.047935
HF Energy	-381.044817
Nuclear repulsion energy	48.636577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3122	0.26
2	A'	3162	3028	3.01
3	A'	2361	2261	88.06
4	A'	1444	1383	0.65
5	A'	1034	990	20.12
6	A'	1021	977	7.57
7	A'	737	706	0.34
8	A"	924	885	37.05
9	A"	867	831	25.75

Atom	x (Å)	y (Å)
C1	0.056	1.067
P2	0.056	-0.594
H3	-0.829	1.695
H4	1.006	1.597
H5	-1.361	-0.783

	C1	P2	H3	H4	H5
C1		1.6615	1.0853	1.0872	2.3307
P2	1.6615		2.4546	2.3883	1.4298
H3	1.0853	2.4546		1.8370	2.5347
H4	1.0872	2.3883	1.8370		3.3565
H5	2.3307	1.4298	2.5347	3.3565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.588		P2	C1	H3	125.355
P2	C1	H4	119.181		H3	C1	H4	115.464

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.317
2	P	-0.093
3	H	0.172
4	H	0.169
5	H	0.070

	x	y	z	Total
	-0.549	1.031	0.000	1.168
CHELPG
AIM
ESP

	x	y	z
x	4.617	0.291	0.000
y	0.291	6.732	0.000
z	0.000	0.000	3.472

<r²>	34.228
(<r²>)^1/2	5.850

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)