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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	-418.171658
Energy at 298.15K	-418.175811
HF Energy	-418.171658
Nuclear repulsion energy	61.630371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3694	38.19
2	A'	2315	2219	136.78
3	A'	1176	1127	13.34
4	A'	1131	1084	84.57
5	A'	923	885	44.76
6	A'	816	782	168.07
7	A"	2317	2221	180.46
8	A"	917	879	27.97
9	A"	452	433	151.58

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.566	0.000
O2	-0.107	1.086	0.000
H3	0.751	1.516	0.000
H4	0.850	-0.856	1.029
H5	0.850	-0.856	-1.029

	P1	O2	H3	H4	H5
P1		1.6525	2.2521	1.4342	1.4342
O2	1.6525		0.9596	2.3971	2.3971
H3	2.2521	0.9596		2.5875	2.5875
H4	1.4342	2.3971	2.5875		2.0574
H5	1.4342	2.3971	2.5875	2.0574

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

using model chemistry: PBE1PBE/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	-418.171616
Energy at 298.15K	-418.175582
HF Energy	-418.171616
Nuclear repulsion energy	61.460038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3728	79.20
2	A'	2377	2278	104.56
3	A'	1175	1126	68.56
4	A'	1166	1117	97.42
5	A'	923	885	23.61
6	A'	803	770	118.65
7	A"	2374	2275	130.42
8	A"	942	903	1.38
9	A"	270	259	124.96

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.574	0.000
O2	0.040	1.094	0.000
H3	0.937	1.430	0.000
H4	-0.924	-0.788	1.029
H5	-0.924	-0.788	-1.029

	P1	O2	H3	H4	H5
P1		1.6672	2.1952	1.4258	1.4258
O2	1.6672		0.9582	2.3508	2.3508
H3	2.1952	0.9582		3.0722	3.0722
H4	1.4258	2.3508	3.0722		2.0577
H5	1.4258	2.3508	3.0722	2.0577

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.608		O2	P1	H4	101.661
O2	P1	H5	101.661		H4	P1	H5	91.659

Number	Element	Mulliken
1	P	0.259
2	O	-0.733
3	H	0.432
4	H	0.021
5	H	0.021

	x	y	z	Total
	2.405	0.097	0.000	2.407
CHELPG
AIM
ESP

	x	y	z
x	3.647	-0.317	0.000
y	-0.317	3.672	0.000
z	0.000	0.000	3.744

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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