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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	-418.327391
Energy at 298.15K	-418.331445
HF Energy	-418.327391
Nuclear repulsion energy	60.460602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3623	19.40
2	A'	2197	2180	155.99
3	A'	1130	1121	8.87
4	A'	1103	1095	66.12
5	A'	878	871	49.69
6	A'	745	739	115.00
7	A"	2206	2189	200.42
8	A"	857	851	15.62
9	A"	413	410	109.38

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.576	0.000
O2	-0.109	1.115	0.000
H3	0.792	1.493	0.000
H4	0.862	-0.882	1.033
H5	0.862	-0.882	-1.033

	P1	O2	H3	H4	H5
P1		1.6911	2.2574	1.4507	1.4507
O2	1.6911		0.9779	2.4493	2.4493
H3	2.2574	0.9779		2.5913	2.5913
H4	1.4507	2.4493	2.5913		2.0656
H5	1.4507	2.4493	2.5913	2.0656

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

using model chemistry: BLYP/6-31G**

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	-418.328848
Energy at 298.15K	-418.332698
HF Energy	-418.328848
Nuclear repulsion energy	60.338415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3665	55.40
2	A'	2262	2245	124.71
3	A'	1137	1129	116.73
4	A'	1130	1121	29.80
5	A'	889	883	15.53
6	A'	738	732	90.64
7	A"	2264	2246	153.53
8	A"	894	887	0.40
9	A"	225	223	83.63

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.584	0.000
O2	0.040	1.122	0.000
H3	0.976	1.397	0.000
H4	-0.943	-0.806	1.032
H5	-0.943	-0.806	-1.032

	P1	O2	H3	H4	H5
P1		1.7055	2.1911	1.4415	1.4415
O2	1.7055		0.9760	2.3966	2.3966
H3	2.1911	0.9760		3.0980	3.0980
H4	1.4415	2.3966	3.0980		2.0631
H5	1.4415	2.3966	3.0980	2.0631

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.768		O2	P1	H4	102.177
O2	P1	H5	102.177		H4	P1	H5	90.783

Number	Element	Mulliken
1	P	0.369
2	O	-0.568
3	H	0.309
4	H	-0.055
5	H	-0.055

	x	y	z	Total
	2.196	0.050	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	3.413	-0.277	0.000
y	-0.277	3.918	0.000
z	0.000	0.000	3.558

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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