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	hartrees
Energy at 0K	-381.254490
Energy at 298.15K	-381.257715
HF Energy	-381.254490
Nuclear repulsion energy	48.780705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3246	0.16
2	A'	3152	3152	3.40
3	A'	2362	2362	82.93
4	A'	1451	1451	3.17
5	A'	1039	1039	18.76
6	A'	1023	1023	6.54
7	A'	745	745	0.60
8	A"	921	921	43.81
9	A"	868	868	25.79

Atom	x (Å)	y (Å)
C1	0.056	1.065
P2	0.056	-0.592
H3	-0.829	1.686
H4	1.002	1.594
H5	-1.356	-0.782

	C1	P2	H3	H4	H5
C1		1.6570	1.0819	1.0837	2.3249
P2	1.6570		2.4444	2.3821	1.4247
H3	1.0819	2.4444		1.8335	2.5238
H4	1.0837	2.3821	1.8335		3.3474
H5	2.3249	1.4247	2.5238	3.3474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.666		P2	C1	H3	125.048
P2	C1	H4	119.247		H3	C1	H4	115.705

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: mPW1PW91/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	-0.320
2	P	0.027
3	H	0.136
4	H	0.130
5	H	0.027

	x	y	z	Total
	-0.485	0.823	0.000	0.956
CHELPG
AIM
ESP

	x	y	z
x	5.527	0.215	0.000
y	0.215	7.563	0.000
z	0.000	0.000	4.795

<r²>	34.318
(<r²>)^1/2	5.858

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: mPW1PW91/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)