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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	-417.051939
Energy at 298.15K	-417.055980
HF Energy	-417.051939
Nuclear repulsion energy	61.135408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3689	67.41
2	A'	2238	2205	134.98
3	A'	1090	1073	14.46
4	A'	1019	1004	40.01
5	A'	871	858	10.49
6	A'	782	771	188.80
7	A"	2255	2221	146.70
8	A"	870	857	14.79
9	A"	398	392	127.35

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.572	0.000
O2	-0.109	1.094	0.000
H3	0.769	1.518	0.000
H4	0.868	-0.846	1.032
H5	0.868	-0.846	-1.032

	P1	O2	H3	H4	H5
P1		1.6652	2.2666	1.4474	1.4474
O2	1.6652		0.9748	2.4046	2.4046
H3	2.2666	0.9748		2.5819	2.5819
H4	1.4474	2.4046	2.5819		2.0649
H5	1.4474	2.4046	2.5819	2.0649

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

using model chemistry: LSDA/6-31+G**

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	-417.053459
Energy at 298.15K	-417.057348
HF Energy	-417.053459
Nuclear repulsion energy	61.039783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3722	123.16
2	A'	2298	2264	96.79
3	A'	1098	1081	27.65
4	A'	1077	1061	84.33
5	A'	851	838	41.66
6	A'	782	770	112.38
7	A"	2308	2273	104.02
8	A"	890	877	0.88
9	A"	257	253	122.31

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.578	0.000
O2	0.040	1.099	0.000
H3	0.959	1.422	0.000
H4	-0.944	-0.772	1.032
H5	-0.944	-0.772	-1.032

	P1	O2	H3	H4	H5
P1		1.6774	2.2010	1.4392	1.4392
O2	1.6774		0.9738	2.3526	2.3526
H3	2.2010	0.9738		3.0821	3.0821
H4	1.4392	2.3526	3.0821		2.0639
H5	1.4392	2.3526	3.0821	2.0639

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.829		O2	P1	H4	100.934
O2	P1	H5	100.934		H4	P1	H5	91.013

Number	Element	Mulliken
1	P	0.248
2	O	-0.635
3	H	0.379
4	H	0.004
5	H	0.004

	x	y	z	Total
	2.455	-0.044	0.000	2.456
CHELPG
AIM
ESP

	x	y	z
x	4.160	-0.321	0.000
y	-0.321	4.412	0.000
z	0.000	0.000	4.126

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

using model chemistry: LSDA/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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