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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	-417.675584
Energy at 298.15K	-417.679720
HF Energy	-417.341637
Nuclear repulsion energy	60.843000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3916	3712	53.51
2	A'	2399	2274	107.36
3	A'	1170	1109	10.55
4	A'	1143	1083	47.20
5	A'	926	878	49.75
6	A'	812	770	122.17
7	A"	2402	2277	165.92
8	A"	928	880	20.27
9	A"	422	400	105.37

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.577	0.000
O2	-0.108	1.111	0.000
H3	0.788	1.463	0.000
H4	0.851	-0.848	1.031
H5	0.851	-0.848	-1.031

	P1	O2	H3	H4	H5
P1		1.6874	2.2277	1.4343	1.4343
O2	1.6874		0.9631	2.4126	2.4126
H3	2.2277	0.9631		2.5313	2.5313
H4	1.4343	2.4126	2.5313		2.0630
H5	1.4343	2.4126	2.5313	2.0630

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

using model chemistry: MP3/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	-417.675653
Energy at 298.15K	-417.679598
HF Energy	-417.341131
Nuclear repulsion energy	60.760914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3938	3733	87.96
2	A'	2437	2310	87.96
3	A'	1184	1123	98.47
4	A'	1167	1106	23.46
5	A'	926	878	16.14
6	A'	805	763	92.73
7	A"	2437	2310	131.65
8	A"	942	893	3.24
9	A"	248	235	85.13

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.582	0.000
O2	0.039	1.115	0.000
H3	0.961	1.388	0.000
H4	-0.926	-0.792	1.032
H5	-0.926	-0.792	-1.032

	P1	O2	H3	H4	H5
P1		1.6967	2.1751	1.4284	1.4284
O2	1.6967		0.9620	2.3734	2.3734
H3	2.1751	0.9620		3.0627	3.0627
H4	1.4284	2.3734	3.0627		2.0642
H5	1.4284	2.3734	3.0627	2.0642

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.430		O2	P1	H4	100.907
O2	P1	H5	100.907		H4	P1	H5	91.974

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	106.497		O2	P1	H4	98.471
O2	P1	H5	98.471		H4	P1	H5	92.533

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

using model chemistry: MP3/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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