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	hartrees
Energy at 0K	-380.079688
Energy at 298.15K	-380.082768
HF Energy	-380.079688
Nuclear repulsion energy	48.678791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3125	0.25
2	A'	3061	3030	1.38
3	A'	2278	2255	69.49
4	A'	1372	1359	4.25
5	A'	1012	1002	3.10
6	A'	988	978	20.42
7	A'	717	710	0.05
8	A"	875	867	31.84
9	A"	830	821	39.90

Atom	x (Å)	y (Å)
C1	0.057	1.063
P2	0.057	-0.593
H3	-0.835	1.693
H4	1.013	1.593
H5	-1.370	-0.767

	C1	P2	H3	H4	H5
C1		1.6561	1.0915	1.0936	2.3203
P2	1.6561		2.4535	2.3860	1.4370
H3	1.0915	2.4535		1.8509	2.5173
H4	1.0936	2.3860	1.8509		3.3537
H5	2.3203	1.4370	2.5173	3.3537

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	96.952		P2	C1	H3	125.240
P2	C1	H4	118.971		H3	C1	H4	115.788

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: LSDA/cc-pV(T+d)Z

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	-0.380
2	P	0.060
3	H	0.153
4	H	0.144
5	H	0.023

	x	y	z	Total
	-0.471	0.768	0.000	0.901
CHELPG
AIM
ESP

	x	y	z
x	5.285	0.314	0.000
y	0.314	7.301	0.000
z	0.000	0.000	3.591

<r²>	34.387
(<r²>)^1/2	5.864

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: LSDA/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)