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	hartrees
Energy at 0K	-381.063830
Energy at 298.15K	-381.066953
HF Energy	-381.063830
Nuclear repulsion energy	48.647410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3115	0.35
2	A'	3147	3024	3.80
3	A'	2352	2260	87.67
4	A'	1445	1389	2.72
5	A'	1035	994	15.26
6	A'	1022	982	8.95
7	A'	743	714	0.39
8	A"	918	882	43.49
9	A"	865	831	25.64

Atom	x (Å)	y (Å)
C1	0.057	1.068
P2	0.057	-0.594
H3	-0.831	1.690
H4	1.004	1.597
H5	-1.361	-0.781

	C1	P2	H3	H4	H5
C1		1.6619	1.0833	1.0852	2.3295
P2	1.6619		2.4500	2.3873	1.4301
H3	1.0833	2.4500		1.8367	2.5266
H4	1.0852	2.3873	1.8367		3.3537
H5	2.3295	1.4301	2.5266	3.3537

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.489		P2	C1	H3	125.031
P2	C1	H4	119.196		H3	C1	H4	115.773

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.330
2	P	0.036
3	H	0.144
4	H	0.136
5	H	0.015

	x	y	z	Total
	-0.492	0.827	0.000	0.962
CHELPG
AIM
ESP

	x	y	z
x	5.109	0.315	0.000
y	0.315	7.306	0.000
z	0.000	0.000	3.600

<r²>	34.395
(<r²>)^1/2	5.865

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)