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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	-418.181890
Energy at 298.15K	-418.185928
HF Energy	-418.181890
Nuclear repulsion energy	60.803679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3707	3683	50.69
2	A'	2234	2219	98.78
3	A'	1093	1085	6.93
4	A'	1064	1057	30.96
5	A'	871	865	19.33
6	A'	751	746	139.71
7	A"	2243	2228	110.81
8	A"	871	866	12.19
9	A"	388	386	81.40

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.576	0.000
O2	-0.109	1.106	0.000
H3	0.784	1.487	0.000
H4	0.866	-0.850	1.030
H5	0.866	-0.850	-1.030

	P1	O2	H3	H4	H5
P1		1.6821	2.2483	1.4447	1.4447
O2	1.6821		0.9712	2.4165	2.4165
H3	2.2483	0.9712		2.5557	2.5557
H4	1.4447	2.4165	2.5557		2.0597
H5	1.4447	2.4165	2.5557	2.0597

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-418.182524
Energy at 298.15K	-418.186408
HF Energy	-418.182524
Nuclear repulsion energy	60.719878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3712	96.00
2	A'	2278	2264	78.98
3	A'	1112	1104	79.26
4	A'	1095	1088	19.33
5	A'	868	862	17.99
6	A'	752	747	106.16
7	A"	2283	2268	87.20
8	A"	892	887	1.52
9	A"	247	246	76.74

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.582	0.000
O2	0.040	1.110	0.000
H3	0.964	1.408	0.000
H4	-0.944	-0.780	1.030
H5	-0.944	-0.780	-1.030

	P1	O2	H3	H4	H5
P1		1.6924	2.1935	1.4384	1.4384
O2	1.6924		0.9700	2.3668	2.3668
H3	2.1935	0.9700		3.0795	3.0795
H4	1.4384	2.3668	3.0795		2.0609
H5	1.4384	2.3668	3.0795	2.0609

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.110		O2	P1	H4	100.945
O2	P1	H5	100.945		H4	P1	H5	90.930

Number	Element	Mulliken
1	P	0.265
2	O	-0.463
3	H	0.163
4	H	0.018
5	H	0.018

	x	y	z	Total
	1.890	0.068	0.000	1.891
CHELPG
AIM
ESP

	x	y	z
x	5.280	-0.134	0.000
y	-0.134	5.471	0.000
z	0.000	0.000	5.028

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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