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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	-417.431836
Energy at 298.15K	-417.435787
HF Energy	-417.222783
Nuclear repulsion energy	58.035873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3630	3497	12.44
2	A'	2120	2043	160.48
3	A'	1141	1100	21.43
4	A'	1079	1039	61.65
5	A'	865	834	64.18
6	A'	692	666	62.85
7	A"	2139	2061	224.87
8	A"	808	779	17.72
9	A"	352	339	163.61

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.614	0.000
O2	-0.108	1.170	0.000
H3	0.770	1.605	0.000
H4	0.863	-0.877	1.073
H5	0.863	-0.877	-1.073

	P1	O2	H3	H4	H5
P1		1.7847	2.3866	1.4707	1.4707
O2	1.7847		0.9799	2.5071	2.5071
H3	2.3866	0.9799		2.7051	2.7051
H4	1.4707	2.5071	2.7051		2.1454
H5	1.4707	2.5071	2.7051	2.1454

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	-417.435602
Energy at 298.15K	-417.439417
HF Energy	-417.225543
Nuclear repulsion energy	57.929535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3525	41.08
2	A'	2199	2119	119.43
3	A'	1153	1111	105.72
4	A'	1088	1049	33.33
5	A'	861	830	12.68
6	A'	688	663	49.92
7	A"	2212	2132	165.02
8	A"	848	818	0.45
9	A"	232	224	158.86

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.623	0.000
O2	0.040	1.177	0.000
H3	0.953	1.529	0.000
H4	-0.932	-0.801	1.071
H5	-0.932	-0.801	-1.071

	P1	O2	H3	H4	H5
P1		1.8000	2.3374	1.4572	1.4572
O2	1.8000		0.9787	2.4505	2.4505
H3	2.3374	0.9787		3.1827	3.1827
H4	1.4572	2.4505	3.1827		2.1420
H5	1.4572	2.4505	3.1827	2.1420

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.312		O2	P1	H4	100.283
O2	P1	H5	100.283		H4	P1	H5	93.670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.053		O2	P1	H4	97.026
O2	P1	H5	97.026		H4	P1	H5	94.606

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)