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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	-417.621484
Energy at 298.15K	-417.625611
HF Energy	-417.312378
Nuclear repulsion energy	61.064798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3590	39.49
2	A'	2372	2259	136.04
3	A'	1180	1124	7.76
4	A'	1159	1104	77.81
5	A'	936	892	74.82
6	A'	814	775	131.11
7	A"	2376	2263	193.10
8	A"	907	864	25.49
9	A"	427	407	126.14

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.573	0.000
O2	-0.107	1.102	0.000
H3	0.784	1.488	0.000
H4	0.841	-0.854	1.035
H5	0.841	-0.854	-1.035

	P1	O2	H3	H4	H5
P1		1.6755	2.2457	1.4317	1.4317
O2	1.6755		0.9715	2.4079	2.4079
H3	2.2457	0.9715		2.5609	2.5609
H4	1.4317	2.4079	2.5609		2.0695
H5	1.4317	2.4079	2.5609	2.0695

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

using model chemistry: QCISD/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	-417.622488
Energy at 298.15K	-417.626441
HF Energy	-417.312470
Nuclear repulsion energy	60.980963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3619	76.94
2	A'	2422	2307	110.38
3	A'	1206	1148	153.10
4	A'	1169	1113	33.03
5	A'	937	892	19.36
6	A'	804	766	103.69
7	A"	2424	2308	148.43
8	A"	932	887	2.29
9	A"	263	251	108.06

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.579	0.000
O2	0.038	1.107	0.000
H3	0.959	1.411	0.000
H4	-0.917	-0.794	1.035
H5	-0.917	-0.794	-1.035

	P1	O2	H3	H4	H5
P1		1.6857	2.1922	1.4241	1.4241
O2	1.6857		0.9701	2.3656	2.3656
H3	2.1922	0.9701		3.0741	3.0741
H4	1.4241	2.3656	3.0741		2.0695
H5	1.4241	2.3656	3.0741	2.0695

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.377		O2	P1	H4	101.311
O2	P1	H5	101.311		H4	P1	H5	92.565

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.225		O2	P1	H4	98.699
O2	P1	H5	98.699		H4	P1	H5	93.202

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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