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	hartrees
Energy at 0K	-381.227637
Energy at 298.15K	-381.230760
HF Energy	-381.227637
Nuclear repulsion energy	48.318932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3126	0.41
2	A'	3159	3027	4.30
3	A'	2353	2255	89.38
4	A'	1444	1384	2.73
5	A'	1029	986	16.74
6	A'	1012	970	6.06
7	A'	749	718	0.74
8	A"	922	884	51.68
9	A"	858	822	17.80

Atom	x (Å)	y (Å)
C1	0.057	1.076
P2	0.057	-0.598
H3	-0.836	1.700
H4	1.010	1.607
H5	-1.370	-0.786

	C1	P2	H3	H4	H5
C1		1.6738	1.0901	1.0916	2.3454
P2	1.6738		2.4661	2.4027	1.4388
H3	1.0901	2.4661		1.8490	2.5431
H4	1.0916	2.4027	1.8490		3.3752
H5	2.3454	1.4388	2.5431	3.3752

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.506		P2	C1	H3	124.971
P2	C1	H4	119.147		H3	C1	H4	115.882

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: mPW1PW91/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	0.271
2	P	0.031
3	H	-0.267
4	H	-0.258
5	H	0.223

	x	y	z	Total
	-0.507	0.854	0.000	0.993
CHELPG
AIM
ESP

	x	y	z
x	5.623	0.242	0.000
y	0.242	7.860	0.000
z	0.000	0.000	4.904

<r²>	34.805
(<r²>)^1/2	5.900

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)