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	hartrees
Energy at 0K	-381.007469
Energy at 298.15K	-381.010543
HF Energy	-381.007469
Nuclear repulsion energy	47.850486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3148	0.82
2	A'	3065	3046	5.05
3	A'	2269	2255	86.92
4	A'	1388	1379	1.79
5	A'	990	984	16.67
6	A'	966	960	3.77
7	A'	724	720	0.41
8	A"	879	874	45.20
9	A"	822	817	20.60

Atom	x (Å)	y (Å)
C1	0.057	1.086
P2	0.057	-0.605
H3	-0.841	1.719
H4	1.020	1.620
H5	-1.385	-0.782

	C1	P2	H3	H4	H5
C1		1.6911	1.0990	1.1005	2.3607
P2	1.6911		2.4912	2.4238	1.4537
H3	1.0990	2.4912		1.8641	2.5593
H4	1.1005	2.4238	1.8641		3.3993
H5	2.3607	1.4537	2.5593	3.3993

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.012		P2	C1	H3	125.127
P2	C1	H4	118.991		H3	C1	H4	115.882

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	0.442
2	P	-0.036
3	H	-0.333
4	H	-0.328
5	H	0.255

	x	y	z	Total
	-0.457	0.822	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	5.862	0.244	0.000
y	0.244	8.063	0.000
z	0.000	0.000	4.986

<r²>	35.352
(<r²>)^1/2	5.946

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)