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	hartrees
Energy at 0K	-381.090107
Energy at 298.15K	-381.093329
HF Energy	-380.982633
Nuclear repulsion energy	48.622899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	0.33
2	A'	3149	3149	3.70
3	A'	2377	2377	86.01
4	A'	1461	1461	2.17
5	A'	1042	1042	24.38
6	A'	999	999	1.26
7	A'	750	750	0.87
8	A"	919	919	38.76
9	A"	864	864	29.14

Atom	x (Å)	y (Å)
C1	0.056	1.071
P2	0.056	-0.595
H3	-0.830	1.690
H4	1.001	1.599
H5	-1.351	-0.788

	C1	P2	H3	H4	H5
C1		1.6661	1.0807	1.0825	2.3312
P2	1.6661		2.4509	2.3891	1.4203
H3	1.0807	2.4509		1.8330	2.5319
H4	1.0825	2.3891	1.8330		3.3510
H5	2.3312	1.4203	2.5319	3.3510

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.789		P2	C1	H3	124.944
P2	C1	H4	119.207		H3	C1	H4	115.849

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B2PLYP/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	-0.396
2	P	0.070
3	H	0.155
4	H	0.148
5	H	0.023

	x	y	z	Total
	-0.471	0.795	0.000	0.924
CHELPG
AIM
ESP

	x	y	z
x	5.548	0.213	0.000
y	0.213	7.564	-0.000
z	0.000	-0.000	4.851

<r²>	34.654
(<r²>)^1/2	5.887

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)