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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	-417.411923
Energy at 298.15K	-417.415912
HF Energy	-417.223388
Nuclear repulsion energy	58.221382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3487	19.49
2	A'	2222	2126	167.82
3	A'	1148	1098	10.89
4	A'	1111	1063	78.75
5	A'	886	847	66.10
6	A'	697	667	69.29
7	A"	2240	2144	240.11
8	A"	821	786	16.53
9	A"	372	356	165.67

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.612	0.000
O2	-0.107	1.169	0.000
H3	0.772	1.602	0.000
H4	0.849	-0.883	1.066
H5	0.849	-0.883	-1.066

	P1	O2	H3	H4	H5
P1		1.7809	2.3828	1.4575	1.4575
O2	1.7809		0.9805	2.5020	2.5020
H3	2.3828	0.9805		2.7053	2.7053
H4	1.4575	2.5020	2.7053		2.1318
H5	1.4575	2.5020	2.7053	2.1318

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

using model chemistry: MP2/6-31G

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	-417.415418
Energy at 298.15K	-417.419260
HF Energy	-417.226133
Nuclear repulsion energy	58.111251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3515	60.14
2	A'	2302	2202	123.32
3	A'	1156	1106	108.14
4	A'	1125	1076	38.15
5	A'	876	839	13.12
6	A'	692	662	56.61
7	A"	2316	2216	171.22
8	A"	864	826	0.42
9	A"	240	230	159.32

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.621	0.000
O2	0.038	1.176	0.000
H3	0.955	1.522	0.000
H4	-0.920	-0.807	1.065
H5	-0.920	-0.807	-1.065

	P1	O2	H3	H4	H5
P1		1.7965	2.3302	1.4445	1.4445
O2	1.7965		0.9792	2.4458	2.4458
H3	2.3302	0.9792		3.1731	3.1731
H4	1.4445	2.4458	3.1731		2.1297
H5	1.4445	2.4458	3.1731	2.1297

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.251		O2	P1	H4	100.703
O2	P1	H5	100.703		H4	P1	H5	93.995

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.695		O2	P1	H4	97.398
O2	P1	H5	97.398		H4	P1	H5	94.986

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

using model chemistry: MP2/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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