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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	-417.743174
Energy at 298.15K	-417.747244
HF Energy	-417.354935
Nuclear repulsion energy	60.108884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3795	3701
2	A'	2360	2301
3	A'	1144	1116
4	A'	1108	1081
5	A'	899	877
6	A'	755	737
7	A"	2369	2310
8	A"	895	873
9	A"	393	383

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.588	0.000
O2	-0.109	1.127	0.000
H3	0.790	1.487	0.000
H4	0.855	-0.845	1.036
H5	0.855	-0.845	-1.036

	P1	O2	H3	H4	H5
P1		1.7150	2.2611	1.4377	1.4377
O2	1.7150		0.9684	2.4269	2.4269
H3	2.2611	0.9684		2.5522	2.5522
H4	1.4377	2.4269	2.5522		2.0718
H5	1.4377	2.4269	2.5522	2.0718

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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	-417.743780
Energy at 298.15K	-417.747700
HF Energy	-417.354929
Nuclear repulsion energy	60.047672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3809	3715
2	A'	2396	2337
3	A'	1152	1124
4	A'	1145	1117
5	A'	889	867
6	A'	750	731
7	A"	2402	2343
8	A"	908	886
9	A"	259	252

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.593	0.000
O2	0.039	1.130	0.000
H3	0.963	1.418	0.000
H4	-0.932	-0.779	1.036
H5	-0.932	-0.779	-1.036

	P1	O2	H3	H4	H5
P1		1.7235	2.2133	1.4322	1.4322
O2	1.7235		0.9679	2.3792	2.3792
H3	2.2133	0.9679		3.0806	3.0806
H4	1.4322	2.3792	3.0806		2.0729
H5	1.4322	2.3792	3.0806	2.0729

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.800		O2	P1	H4	100.298
O2	P1	H5	100.298		H4	P1	H5	92.193

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.294		O2	P1	H4	97.441
O2	P1	H5	97.441		H4	P1	H5	92.719

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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