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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	-417.724332
Energy at 298.15K	-417.728483
HF Energy	-417.375581
Nuclear repulsion energy	61.353867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3955	3698	50.59
2	A'	2422	2265	114.44
3	A'	1184	1107	24.31
4	A'	1131	1058	40.77
5	A'	940	879	54.77
6	A'	825	771	151.22
7	A"	2423	2266	157.83
8	A"	953	891	23.22
9	A"	424	397	117.17

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.574	0.000
O2	-0.107	1.099	0.000
H3	0.773	1.474	0.000
H4	0.839	-0.829	1.030
H5	0.839	-0.829	-1.030

	P1	O2	H3	H4	H5
P1		1.6723	2.2288	1.4218	1.4218
O2	1.6723		0.9568	2.3820	2.3820
H3	2.2288	0.9568		2.5242	2.5242
H4	1.4218	2.3820	2.5242		2.0603
H5	1.4218	2.3820	2.5242	2.0603

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

using model chemistry: MP3/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	-417.724530
Energy at 298.15K	-417.728514
HF Energy	-417.375215
Nuclear repulsion energy	61.293038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3976	3718	87.06
2	A'	2466	2306	90.33
3	A'	1186	1109	30.28
4	A'	1161	1085	104.74
5	A'	935	875	32.02
6	A'	816	763	111.75
7	A"	2463	2303	120.20
8	A"	960	897	4.17
9	A"	271	253	111.46

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.578	0.000
O2	0.038	1.102	0.000
H3	0.945	1.404	0.000
H4	-0.912	-0.776	1.030
H5	-0.912	-0.776	-1.030

	P1	O2	H3	H4	H5
P1		1.6804	2.1795	1.4155	1.4155
O2	1.6804		0.9558	2.3439	2.3439
H3	2.1795	0.9558		3.0436	3.0436
H4	1.4155	2.3439	3.0436		2.0609
H5	1.4155	2.3439	3.0436	2.0609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.098		O2	P1	H4	100.366
O2	P1	H5	100.366		H4	P1	H5	92.859

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.380		O2	P1	H4	98.057
O2	P1	H5	98.057		H4	P1	H5	93.433

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

using model chemistry: MP3/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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