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	hartrees
Energy at 0K	-381.034065
Energy at 298.15K	-381.037250
HF Energy	-381.034065
Nuclear repulsion energy	48.320200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3150	0.49
2	A'	3060	3060	4.25
3	A'	2265	2265	80.65
4	A'	1396	1396	2.17
5	A'	1000	1000	18.63
6	A'	979	979	4.05
7	A'	721	721	0.30
8	A"	877	877	33.72
9	A"	830	830	31.38

Atom	x (Å)	y (Å)
C1	0.057	1.075
P2	0.057	-0.599
H3	-0.834	1.704
H4	1.011	1.607
H5	-1.370	-0.782

	C1	P2	H3	H4	H5
C1		1.6733	1.0908	1.0926	2.3418
P2	1.6733		2.4692	2.4032	1.4389
H3	1.0908	2.4692		1.8474	2.5436
H4	1.0926	2.4032	1.8474		3.3731
H5	2.3418	1.4389	2.5436	3.3731

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.320		P2	C1	H3	125.262
P2	C1	H4	119.154		H3	C1	H4	115.584

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBEultrafine/aug-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	-0.313
2	P	0.042
3	H	0.131
4	H	0.127
5	H	0.012

	x	y	z	Total
	-0.442	0.821	0.000	0.932
CHELPG
AIM
ESP

	x	y	z
x	5.760	0.213	0.000
y	0.213	7.719	-0.000
z	0.000	-0.000	4.909

<r²>	34.848
(<r²>)^1/2	5.903

All results from a given calculation for CH2PH (Phosphaethene)

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

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)