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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	-417.797916
Energy at 298.15K	-417.802059
HF Energy	-417.397112
Nuclear repulsion energy	61.848844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3678	73.86
2	A'	2422	2305	93.40
3	A'	1174	1117	17.22
4	A'	1120	1066	34.28
5	A'	934	888	29.43
6	A'	824	784	162.61
7	A"	2424	2307	129.22
8	A"	941	895	20.09
9	A"	426	405	92.61

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.563	0.000
O2	-0.106	1.084	0.000
H3	0.768	1.480	0.000
H4	0.833	-0.851	1.020
H5	0.833	-0.851	-1.020

	P1	O2	H3	H4	H5
P1		1.6478	2.2220	1.4157	1.4157
O2	1.6478		0.9590	2.3804	2.3804
H3	2.2220	0.9590		2.5445	2.5445
H4	1.4157	2.3804	2.5445		2.0391
H5	1.4157	2.3804	2.5445	2.0391

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

using model chemistry: MP2/Def2TZVPP

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	-417.797932
Energy at 298.15K	-417.801922
HF Energy	-417.396476
Nuclear repulsion energy	61.772496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3701	123.83
2	A'	2461	2341	74.89
3	A'	1182	1124	28.42
4	A'	1157	1101	84.09
5	A'	928	883	24.00
6	A'	819	779	121.06
7	A"	2460	2340	102.03
8	A"	953	906	3.54
9	A"	280	266	90.17

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.569	0.000
O2	0.039	1.076	0.000
H3	0.937	1.406	0.000
H4	-0.921	-0.739	1.015
H5	-0.921	-0.739	-1.015

	P1	O2	H3	H4	H5
P1		1.6445	2.1691	1.4076	1.4076
O2	1.6445		0.9562	2.2904	2.2904
H3	2.1691	0.9562		3.0135	3.0135
H4	1.4076	2.2904	3.0135		2.0308
H5	1.4076	2.2904	3.0135	2.0308

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.338		O2	P1	H4	101.711
O2	P1	H5	101.711		H4	P1	H5	92.142

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.202		O2	P1	H4	96.949
O2	P1	H5	96.949		H4	P1	H5	92.336

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

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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