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	hartrees
Energy at 0K	-381.261190
Energy at 298.15K	-381.264413
HF Energy	-381.261190
Nuclear repulsion energy	48.853934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3247	0.29
2	A'	3154	3154	3.81
3	A'	2367	2367	84.64
4	A'	1450	1450	2.81
5	A'	1037	1037	13.85
6	A'	1023	1023	11.41
7	A'	741	741	0.59
8	A"	922	922	41.65
9	A"	866	866	26.89

Atom	x (Å)	y (Å)
C1	0.056	1.063
P2	0.056	-0.592
H3	-0.828	1.683
H4	1.000	1.593
H5	-1.353	-0.778

	C1	P2	H3	H4	H5
C1		1.6547	1.0803	1.0821	2.3185
P2	1.6547		2.4408	2.3795	1.4219
H3	1.0803	2.4408		1.8303	2.5164
H4	1.0821	2.3795	1.8303		3.3402
H5	2.3185	1.4219	2.5164	3.3402

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.522		P2	C1	H3	125.038
P2	C1	H4	119.311		H3	C1	H4	115.651

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B1B95/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	-0.387
2	P	0.014
3	H	0.160
4	H	0.153
5	H	0.060

	x	y	z	Total
	-0.456	0.795	0.000	0.917
CHELPG
AIM
ESP

	x	y	z
x	5.520	0.216	0.000
y	0.216	7.529	0.000
z	0.000	0.000	4.762

<r²>	34.243
(<r²>)^1/2	5.852

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B1B95/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)