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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	-417.707494
Energy at 298.15K	-417.711634
HF Energy	-417.375109
Nuclear repulsion energy	61.136348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3668	55.92
2	A'	2434	2307	114.77
3	A'	1186	1125	28.99
4	A'	1111	1053	35.12
5	A'	928	880	50.83
6	A'	805	764	148.47
7	A"	2437	2310	155.59
8	A"	943	894	20.71
9	A"	427	405	115.91

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.576	0.000
O2	-0.107	1.104	0.000
H3	0.782	1.474	0.000
H4	0.838	-0.838	1.029
H5	0.838	-0.838	-1.029

	P1	O2	H3	H4	H5
P1		1.6799	2.2343	1.4211	1.4211
O2	1.6799		0.9628	2.3922	2.3922
H3	2.2343	0.9628		2.5314	2.5314
H4	1.4211	2.3922	2.5314		2.0577
H5	1.4211	2.3922	2.5314	2.0577

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

using model chemistry: MP2/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	-417.708010
Energy at 298.15K	-417.711985
HF Energy	-417.374658
Nuclear repulsion energy	61.055135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3688	99.38
2	A'	2479	2350	89.65
3	A'	1190	1128	27.08
4	A'	1143	1084	97.24
5	A'	922	874	29.02
6	A'	796	755	112.41
7	A"	2478	2349	117.23
8	A"	953	903	2.91
9	A"	274	260	110.54

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.581	0.000
O2	0.038	1.109	0.000
H3	0.955	1.398	0.000
H4	-0.912	-0.781	1.029
H5	-0.912	-0.781	-1.029

	P1	O2	H3	H4	H5
P1		1.6894	2.1809	1.4146	1.4146
O2	1.6894		0.9619	2.3521	2.3521
H3	2.1809	0.9619		3.0483	3.0483
H4	1.4146	2.3521	3.0483		2.0588
H5	1.4146	2.3521	3.0483	2.0588

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.603		O2	P1	H4	100.634
O2	P1	H5	100.634		H4	P1	H5	92.770

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.493		O2	P1	H4	98.143
O2	P1	H5	98.143		H4	P1	H5	93.387

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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