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	hartrees
Energy at 0K	-381.205475
Energy at 298.15K	-381.208615
HF Energy	-381.205475
Nuclear repulsion energy	48.779771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3102	0.11
2	A'	3150	3010	1.48
3	A'	2413	2306	76.58
4	A'	1459	1394	2.82
5	A'	1048	1002	10.32
6	A'	1033	987	16.47
7	A'	751	718	1.04
8	A"	933	892	47.49
9	A"	883	844	23.28

Atom	x (Å)	y (Å)
C1	0.056	1.064
P2	0.056	-0.593
H3	-0.831	1.683
H4	1.001	1.594
H5	-1.354	-0.764

	C1	P2	H3	H4	H5
C1		1.6569	1.0821	1.0831	2.3083
P2	1.6569		2.4431	2.3824	1.4205
H3	1.0821	2.4431		1.8341	2.5019
H4	1.0831	2.3824	1.8341		3.3322
H5	2.3083	1.4205	2.5019	3.3322

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	96.894		P2	C1	H3	124.908
P2	C1	H4	119.308		H3	C1	H4	115.784

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.759
2	P	-0.140
3	H	0.401
4	H	0.402
5	H	0.096

	x	y	z	Total
	-0.485	0.676	0.000	0.832
CHELPG
AIM
ESP

	x	y	z
x	5.604	0.194	0.000
y	0.194	7.737	0.000
z	0.000	0.000	4.955

<r²>	34.425
(<r²>)^1/2	5.867

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)