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	hartrees
Energy at 0K	-381.033324
Energy at 298.15K	-381.036404
HF Energy	-381.033324
Nuclear repulsion energy	48.322996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3151	1.07
2	A'	3061	3061	5.45
3	A'	2263	2263	85.75
4	A'	1397	1397	1.80
5	A'	1001	1001	18.98
6	A'	981	981	3.43
7	A'	721	721	0.12
8	A"	877	877	32.73
9	A"	830	830	31.46

Atom	x (Å)	y (Å)
C1	0.057	1.075
P2	0.057	-0.599
H3	-0.833	1.705
H4	1.012	1.606
H5	-1.371	-0.778

	C1	P2	H3	H4	H5
C1		1.6732	1.0907	1.0926	2.3391
P2	1.6732		2.4699	2.4022	1.4394
H3	1.0907	2.4699		1.8472	2.5411
H4	1.0926	2.4022	1.8472		3.3705
H5	2.3391	1.4394	2.5411	3.3705

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.156		P2	C1	H3	125.343
P2	C1	H4	119.085		H3	C1	H4	115.572

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBEultrafine/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	-0.321
2	P	0.074
3	H	0.129
4	H	0.122
5	H	-0.004

	x	y	z	Total
	-0.434	0.790	0.000	0.901
CHELPG
AIM
ESP

	x	y	z
x	5.255	0.309	0.000
y	0.309	7.381	0.000
z	0.000	0.000	3.622

<r²>	34.735
(<r²>)^1/2	5.894

All results from a given calculation for CH2PH (Phosphaethene)

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

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)