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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	-413.356617
Energy at 298.15K	-413.360601
HF Energy	-413.356617
Nuclear repulsion energy	58.470289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3190	61.99
2	A'	2526	2337	83.42
3	A'	1359	1258	43.05
4	A'	1326	1227	1.77
5	A'	966	894	46.56
6	A'	748	692	19.72
7	A"	2563	2371	112.31
8	A"	937	867	14.44
9	A"	392	363	47.07

Atom	x (Å)	y (Å)	z (Å)
P1	-0.116	-0.609	0.000
O2	-0.116	1.168	0.000
H3	0.905	1.403	0.000
H4	0.886	-0.810	1.016
H5	0.886	-0.810	-1.016

	P1	O2	H3	H4	H5
P1		1.7770	2.2565	1.4414	1.4414
O2	1.7770		1.0484	2.4395	2.4395
H3	2.2565	1.0484		2.4355	2.4355
H4	1.4414	2.4395	2.4355		2.0323
H5	1.4414	2.4395	2.4355	2.0323

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

using model chemistry: BLYP/STO-3G

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	-413.361695
Energy at 298.15K	-413.365414
HF Energy	-413.361695
Nuclear repulsion energy	58.523139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3230	52.38
2	A'	2560	2369	72.51
3	A'	1361	1259	40.87
4	A'	1351	1250	38.42
5	A'	986	912	14.99
6	A'	778	719	16.60
7	A"	2591	2397	86.55
8	A"	993	918	10.92
9	A"	149	138	37.12

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.614	0.000
O2	0.038	1.166	0.000
H3	1.066	1.351	0.000
H4	-0.971	-0.733	1.017
H5	-0.971	-0.733	-1.017

	P1	O2	H3	H4	H5
P1		1.7795	2.2182	1.4372	1.4372
O2	1.7795		1.0451	2.3785	2.3785
H3	2.2182	1.0451		3.0871	3.0871
H4	1.4372	2.3785	3.0871		2.0336
H5	1.4372	2.3785	3.0871	2.0336

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	102.947		O2	P1	H4	98.034
O2	P1	H5	98.034		H4	P1	H5	89.655

Number	Element	Mulliken
1	P	0.383
2	O	-0.302
3	H	0.134
4	H	-0.108
5	H	-0.108

	x	y	z	Total
	1.417	-0.340	0.000	1.458
CHELPG
AIM
ESP

	x	y	z
x	1.692	-0.093	0.000
y	-0.093	2.383	0.000
z	0.000	0.000	1.616

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

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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