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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	-417.798166
Energy at 298.15K	-417.802352
HF Energy	-417.353742
Nuclear repulsion energy	61.688329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3871	3666	47.85
2	A'	2375	2249	135.94
3	A'	1208	1144	23.17
4	A'	1161	1100	86.26
5	A'	950	900	71.43
6	A'	831	787	157.82
7	A"	2374	2248	184.76
8	A"	939	890	33.23
9	A"	464	439	157.25

Atom	x (Å)	y (Å)	z (Å)
P1	-0.105	-0.567	0.000
O2	-0.105	1.087	0.000
H3	0.751	1.519	0.000
H4	0.833	-0.858	1.031
H5	0.833	-0.858	-1.031

	P1	O2	H3	H4	H5
P1		1.6536	2.2547	1.4240	1.4240
O2	1.6536		0.9591	2.3932	2.3932
H3	2.2547	0.9591		2.5928	2.5928
H4	1.4240	2.3932	2.5928		2.0612
H5	1.4240	2.3932	2.5928	2.0612

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

using model chemistry: MP2=FULL/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	-417.797669
Energy at 298.15K	-417.801673
HF Energy	-417.352434
Nuclear repulsion energy	61.529258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3905	3698	92.37
2	A'	2430	2302	105.27
3	A'	1207	1143	44.67
4	A'	1185	1122	141.10
5	A'	946	896	22.62
6	A'	813	770	120.12
7	A"	2426	2298	133.36
8	A"	962	911	1.72
9	A"	287	271	130.97

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.573	0.000
O2	0.038	1.094	0.000
H3	0.932	1.438	0.000
H4	-0.905	-0.796	1.031
H5	-0.905	-0.796	-1.031

	P1	O2	H3	H4	H5
P1		1.6674	2.2007	1.4156	1.4156
O2	1.6674		0.9575	2.3507	2.3507
H3	2.2007	0.9575		3.0705	3.0705
H4	1.4156	2.3507	3.0705		2.0629
H5	1.4156	2.3507	3.0705	2.0629

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.787		O2	P1	H4	101.830
O2	P1	H5	101.830		H4	P1	H5	92.730

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.035		O2	P1	H4	99.039
O2	P1	H5	99.039		H4	P1	H5	93.548

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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