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	hartrees
Energy at 0K	-381.007469
Energy at 298.15K	-381.010544
HF Energy	-381.007469
Nuclear repulsion energy	47.851062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3149	0.80
2	A'	3066	3047	4.96
3	A'	2256	2243	87.10
4	A'	1388	1379	2.04
5	A'	990	984	16.48
6	A'	967	962	4.04
7	A'	725	720	0.44
8	A"	879	873	45.81
9	A"	822	817	20.04

Atom	x (Å)	y (Å)
C1	0.057	1.086
P2	0.057	-0.605
H3	-0.841	1.719
H4	1.020	1.619
H5	-1.385	-0.783

	C1	P2	H3	H4	H5
C1		1.6910	1.0990	1.1005	2.3609
P2	1.6910		2.4912	2.4237	1.4537
H3	1.0990	2.4912		1.8641	2.5596
H4	1.1005	2.4237	1.8641		3.3994
H5	2.3609	1.4537	2.5596	3.3994

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.021		P2	C1	H3	125.129
P2	C1	H4	118.987		H3	C1	H4	115.884

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.442
2	P	-0.036
3	H	-0.333
4	H	-0.328
5	H	0.255

	x	y	z	Total
	-0.457	0.823	0.000	0.941
CHELPG
AIM
ESP

	x	y	z
x	5.891	0.286	0.001
y	0.286	8.079	0.001
z	0.001	0.001	4.987

<r²>	35.352
(<r²>)^1/2	5.946

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)