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	hartrees
Energy at 0K	-381.029629
Energy at 298.15K	-381.032706
HF Energy	-381.029629
Nuclear repulsion energy	48.330141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3123	0.53
2	A'	3059	3034	4.73
3	A'	2263	2244	79.97
4	A'	1396	1385	2.30
5	A'	1001	993	18.41
6	A'	981	973	5.60
7	A'	721	715	0.30
8	A"	878	871	34.82
9	A"	830	823	30.57

Atom	x (Å)	y (Å)
C1	0.057	1.074
P2	0.057	-0.598
H3	-0.833	1.705
H4	1.011	1.606
H5	-1.371	-0.780

	C1	P2	H3	H4	H5
C1		1.6729	1.0906	1.0924	2.3402
P2	1.6729		2.4693	2.4020	1.4389
H3	1.0906	2.4693		1.8471	2.5423
H4	1.0924	2.4020	1.8471		3.3712
H5	2.3402	1.4389	2.5423	3.3712

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.247		P2	C1	H3	125.309
P2	C1	H4	119.103		H3	C1	H4	115.588

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.322
2	P	0.032
3	H	0.135
4	H	0.132
5	H	0.023

	x	y	z	Total
	-0.445	0.800	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	5.629	0.229	0.000
y	0.229	7.825	0.000
z	0.000	0.000	4.856

<r²>	34.871
(<r²>)^1/2	5.905

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)