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	hartrees
Energy at 0K	-380.990524
Energy at 298.15K	-380.993595
HF Energy	-380.990524
Nuclear repulsion energy	48.201303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3138	0.78
2	A'	3075	3044	3.76
3	A'	2268	2245	85.18
4	A'	1394	1380	0.25
5	A'	998	988	21.40
6	A'	979	969	3.34
7	A'	715	707	0.16
8	A"	882	873	29.09
9	A"	832	823	27.97

Atom	x (Å)	y (Å)
C1	0.057	1.077
P2	0.057	-0.600
H3	-0.832	1.713
H4	1.014	1.610
H5	-1.374	-0.783

	C1	P2	H3	H4	H5
C1		1.6772	1.0934	1.0953	2.3467
P2	1.6772		2.4783	2.4085	1.4428
H3	1.0934	2.4783		1.8490	2.5539
H4	1.0953	2.4085	1.8490		3.3806
H5	2.3467	1.4428	2.5539	3.3806

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.265		P2	C1	H3	125.573
P2	C1	H4	119.127		H3	C1	H4	115.300

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBE/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	-0.271
2	P	-0.109
3	H	0.155
4	H	0.153
5	H	0.073

	x	y	z	Total
	-0.528	1.036	0.000	1.163
CHELPG
AIM
ESP

	x	y	z
x	4.711	0.282	0.000
y	0.282	6.761	0.000
z	0.000	0.000	3.477

<r²>	34.639
(<r²>)^1/2	5.885

All results from a given calculation for CH2PH (Phosphaethene)

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

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)