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	hartrees
Energy at 0K	-381.219401
Energy at 298.15K	-381.222518
HF Energy	-381.219401
Nuclear repulsion energy	48.343661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3107	2.30
2	A'	3156	3023	5.92
3	A'	2355	2257	144.31
4	A'	1484	1422	0.38
5	A'	1052	1008	37.34
6	A'	1001	959	0.22
7	A'	756	724	0.23
8	A"	923	885	47.32
9	A"	865	829	29.87

Atom	x (Å)	y (Å)
C1	0.056	1.076
P2	0.056	-0.599
H3	-0.828	1.708
H4	1.006	1.608
H5	-1.363	-0.789

	C1	P2	H3	H4	H5
C1		1.6745	1.0873	1.0884	2.3441
P2	1.6745		2.4709	2.4022	1.4326
H3	1.0873	2.4709		1.8365	2.5546
H4	1.0884	2.4022	1.8365		3.3705
H5	2.3441	1.4326	2.5546	3.3705

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.645		P2	C1	H3	125.585
P2	C1	H4	119.264		H3	C1	H4	115.152

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B3LYPultrafine/6-31G*

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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Number	Element	Mulliken
1	C	-0.462
2	P	0.120
3	H	0.185
4	H	0.182
5	H	-0.025

	x	y	z	Total
	-0.549	1.068	0.000	1.201
CHELPG
AIM
ESP

	x	y	z
x	4.352	0.332	0.000
y	0.332	6.622	0.000
z	0.000	0.000	2.879

<r²>	34.617
(<r²>)^1/2	5.884

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)