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	hartrees
Energy at 0K	-381.274213
Energy at 298.15K	-381.277337
HF Energy	-381.274213
Nuclear repulsion energy	48.653473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3216	1.02
2	A'	3129	3129	5.30
3	A'	2327	2327	98.45
4	A'	1454	1454	2.15
5	A'	1039	1039	23.89
6	A'	1006	1006	1.11
7	A'	749	749	0.33
8	A"	916	916	43.27
9	A"	863	863	24.51

Atom	x (Å)	y (Å)
C1	0.056	1.068
P2	0.056	-0.594
H3	-0.827	1.692
H4	1.001	1.599
H5	-1.356	-0.791

	C1	P2	H3	H4	H5
C1		1.6626	1.0818	1.0836	2.3349
P2	1.6626		2.4512	2.3879	1.4262
H3	1.0818	2.4512		1.8312	2.5386
H4	1.0836	2.3879	1.8312		3.3568
H5	2.3349	1.4262	2.5386	3.3568

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.922		P2	C1	H3	125.214
P2	C1	H4	119.304		H3	C1	H4	115.481

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B3LYPultrafine/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	-0.355
2	P	0.101
3	H	0.138
4	H	0.128
5	H	-0.013

	x	y	z	Total
	-0.438	0.761	0.000	0.878
CHELPG
AIM
ESP

	x	y	z
x	5.119	0.319	0.000
y	0.319	7.327	0.000
z	0.000	0.000	3.573

<r²>	34.496
(<r²>)^1/2	5.873

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B3LYPultrafine/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)