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

	hartrees
Energy at 0K	-418.214814
Energy at 298.15K	-418.218912
HF Energy	-418.214814
Nuclear repulsion energy	61.165696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3718	57.54
2	A'	2323	2230	114.14
3	A'	1136	1091	15.43
4	A'	1085	1041	43.31
5	A'	905	869	29.80
6	A'	800	768	160.67
7	A"	2331	2238	150.55
8	A"	915	878	17.77
9	A"	406	390	118.12

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.573	0.000
O2	-0.108	1.099	0.000
H3	0.768	1.493	0.000
H4	0.855	-0.842	1.032
H5	0.855	-0.842	-1.032

	P1	O2	H3	H4	H5
P1		1.6725	2.2445	1.4363	1.4363
O2	1.6725		0.9603	2.3996	2.3996
H3	2.2445	0.9603		2.5542	2.5542
H4	1.4363	2.3996	2.5542		2.0631
H5	1.4363	2.3996	2.5542	2.0631

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

using model chemistry: HSEh1PBE/TZVP

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	-418.215428
Energy at 298.15K	-418.219362
HF Energy	-418.215428
Nuclear repulsion energy	61.073119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3742	102.78
2	A'	2376	2281	87.68
3	A'	1140	1095	34.23
4	A'	1125	1080	81.10
5	A'	898	862	29.58
6	A'	793	762	114.37
7	A"	2379	2284	112.79
8	A"	927	890	1.99
9	A"	257	247	111.39

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.579	0.000
O2	0.040	1.104	0.000
H3	0.948	1.413	0.000
H4	-0.928	-0.781	1.032
H5	-0.928	-0.781	-1.032

	P1	O2	H3	H4	H5
P1		1.6829	2.1893	1.4293	1.4293
O2	1.6829		0.9594	2.3567	2.3567
H3	2.1893	0.9594		3.0656	3.0656
H4	1.4293	2.3567	3.0656		2.0642
H5	1.4293	2.3567	3.0656	2.0642

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.231		O2	P1	H4	100.771
O2	P1	H5	100.771		H4	P1	H5	91.808

Number	Element	Mulliken
1	P	0.238
2	O	-0.506
3	H	0.296
4	H	-0.014
5	H	-0.014

	x	y	z	Total
	2.309	-0.147	0.000	2.314
CHELPG
AIM
ESP

	x	y	z
x	3.869	-0.312	0.000
y	-0.312	3.999	0.000
z	0.000	0.000	4.026

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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