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	hartrees
Energy at 0K	-381.057041
Energy at 298.15K	-381.060167
HF Energy	-380.965841
Nuclear repulsion energy	48.357129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3108	1.22
2	A'	3161	3017	4.36
3	A'	2377	2269	110.39
4	A'	1474	1406	1.55
5	A'	1049	1001	29.31
6	A'	989	944	1.29
7	A'	760	726	0.25
8	A"	921	879	50.18
9	A"	861	821	33.99

Atom	x (Å)	y (Å)
C1	0.056	1.078
P2	0.056	-0.599
H3	-0.830	1.699
H4	1.003	1.605
H5	-1.359	-0.782

	C1	P2	H3	H4	H5
C1		1.6779	1.0817	1.0830	2.3380
P2	1.6779		2.4631	2.3989	1.4272
H3	1.0817	2.4631		1.8351	2.5370
H4	1.0830	2.3989	1.8351		3.3582
H5	2.3380	1.4272	2.5370	3.3582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.367		P2	C1	H3	124.987
P2	C1	H4	119.081		H3	C1	H4	115.932

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B2PLYP/TZVP

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	-0.405
2	P	0.158
3	H	0.147
4	H	0.142
5	H	-0.041

	x	y	z	Total
	-0.516	0.772	0.000	0.929
CHELPG
AIM
ESP

	x	y	z
x	4.877	0.287	0.000
y	0.287	7.429	0.000
z	0.000	0.000	3.204

<r²>	34.899
(<r²>)^1/2	5.908

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP/TZVP

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)