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	hartrees
Energy at 0K	-381.230016
Energy at 298.15K	-381.233106
HF Energy	-381.230016
Nuclear repulsion energy	48.409451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3120	1.68
2	A'	3071	3031	7.76
3	A'	2271	2241	92.66
4	A'	1419	1401	1.67
5	A'	1016	1003	22.75
6	A'	975	962	1.82
7	A'	736	726	0.44
8	A"	885	874	35.00
9	A"	838	827	30.82

Atom	x (Å)	y (Å)
C1	0.057	1.074
P2	0.057	-0.598
H3	-0.831	1.701
H4	1.007	1.605
H5	-1.364	-0.785

	C1	P2	H3	H4	H5
C1		1.6715	1.0868	1.0884	2.3401
P2	1.6715		2.4640	2.3990	1.4331
H3	1.0868	2.4640		1.8401	2.5429
H4	1.0884	2.3990	1.8401		3.3668
H5	2.3401	1.4331	2.5429	3.3668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.453		P2	C1	H3	125.249
P2	C1	H4	119.277		H3	C1	H4	115.474

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.333
2	P	0.037
3	H	0.141
4	H	0.138
5	H	0.017

	x	y	z	Total
	-0.441	0.808	0.000	0.921
CHELPG
AIM
ESP

	x	y	z
x	5.611	0.218	-0.000
y	0.218	7.843	0.001
z	-0.000	0.001	4.881

<r²>	34.768
(<r²>)^1/2	5.896

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)