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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-418.194409
Energy at 298.15K	-418.198559
HF Energy	-418.194409
Nuclear repulsion energy	61.597280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3846	3691	37.52
2	A'	2309	2215	139.10
3	A'	1175	1128	14.07
4	A'	1130	1084	84.63
5	A'	921	884	45.62
6	A'	811	779	167.06
7	A"	2311	2217	183.15
8	A"	915	878	27.83
9	A"	450	432	151.60

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.567	0.000
O2	-0.107	1.087	0.000
H3	0.751	1.518	0.000
H4	0.850	-0.857	1.029
H5	0.850	-0.857	-1.029

	P1	O2	H3	H4	H5
P1		1.6537	2.2539	1.4344	1.4344
O2	1.6537		0.9597	2.3982	2.3982
H3	2.2539	0.9597		2.5895	2.5895
H4	1.4344	2.3982	2.5895		2.0572
H5	1.4344	2.3982	2.5895	2.0572

All results from a given calculation for H₂POH (Phosphinous acid)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-418.194350
Energy at 298.15K	-418.198312
HF Energy	-418.194350
Nuclear repulsion energy	61.419953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3882	3725	78.32
2	A'	2372	2276	106.33
3	A'	1174	1126	64.58
4	A'	1165	1118	101.82
5	A'	923	886	22.97
6	A'	798	766	118.51
7	A"	2369	2274	132.51
8	A"	940	902	1.35
9	A"	269	258	124.57

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.574	0.000
O2	0.040	1.095	0.000
H3	0.937	1.431	0.000
H4	-0.924	-0.788	1.029
H5	-0.924	-0.788	-1.029

	P1	O2	H3	H4	H5
P1		1.6687	2.1971	1.4259	1.4259
O2	1.6687		0.9584	2.3522	2.3522
H3	2.1971	0.9584		3.0740	3.0740
H4	1.4259	2.3522	3.0740		2.0577
H5	1.4259	2.3522	3.0740	2.0577

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.664		O2	P1	H4	101.664
O2	P1	H5	101.664		H4	P1	H5	91.631

Number	Element	Mulliken
1	P	0.263
2	O	-0.733
3	H	0.431
4	H	0.020
5	H	0.020

	x	y	z	Total
	2.392	0.088	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	3.661	-0.318	0.000
y	-0.318	3.684	0.000
z	0.000	0.000	3.755

All results from a given calculation for H2POH (Phosphinous acid)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for H₂POH (Phosphinous acid)