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	hartrees
Energy at 0K	-381.065516
Energy at 298.15K	-381.068647
HF Energy	-381.065516
Nuclear repulsion energy	48.572675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3113	1.57
2	A'	3151	3023	7.10
3	A'	2345	2250	114.10
4	A'	1473	1414	2.29
5	A'	1054	1011	37.34
6	A'	1024	982	1.51
7	A'	764	733	0.08
8	A"	923	886	55.97
9	A"	867	832	43.13

Atom	x (Å)	y (Å)
C1	0.057	1.069
P2	0.057	-0.595
H3	-0.829	1.697
H4	1.004	1.601
H5	-1.363	-0.781

	C1	P2	H3	H4	H5
C1		1.6643	1.0855	1.0867	2.3316
P2	1.6643		2.4575	2.3921	1.4313
H3	1.0855	2.4575		1.8353	2.5350
H4	1.0867	2.3921	1.8353		3.3579
H5	2.3316	1.4313	2.5350	3.3579

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.451		P2	C1	H3	125.358
P2	C1	H4	119.314		H3	C1	H4	115.328

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: HSEh1PBE/6-311G*

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	-0.717
2	P	0.163
3	H	0.258
4	H	0.257
5	H	0.038

	x	y	z	Total
	-0.543	0.880	0.000	1.034
CHELPG
AIM
ESP

	x	y	z
x	4.746	0.315	0.000
y	0.315	7.010	0.000
z	0.000	0.000	2.749

<r²>	34.664
(<r²>)^1/2	5.888

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)