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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	-418.443931
Energy at 298.15K	-418.448059
HF Energy	-418.443931
Nuclear repulsion energy	61.728428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3790	3790	48.80
2	A'	2325	2325	102.96
3	A'	1155	1155	15.78
4	A'	1107	1107	39.72
5	A'	908	908	21.74
6	A'	800	800	153.96
7	A"	2324	2324	140.74
8	A"	912	912	17.88
9	A"	429	429	92.08

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.565	0.000
O2	-0.107	1.087	0.000
H3	0.773	1.481	0.000
H4	0.846	-0.850	1.023
H5	0.846	-0.850	-1.023

	P1	O2	H3	H4	H5
P1		1.6525	2.2278	1.4265	1.4265
O2	1.6525		0.9644	2.3886	2.3886
H3	2.2278	0.9644		2.5464	2.5464
H4	1.4265	2.3886	2.5464		2.0454
H5	1.4265	2.3886	2.5464	2.0454

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

using model chemistry: TPSSh/cc-pV(T+d)Z

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	-418.444171
Energy at 298.15K	-418.448137
HF Energy	-418.444171
Nuclear repulsion energy	61.609300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3820	3820	94.29
2	A'	2375	2375	83.30
3	A'	1160	1160	29.11
4	A'	1144	1144	88.06
5	A'	914	914	20.05
6	A'	798	798	114.04
7	A"	2371	2371	112.30
8	A"	936	936	2.44
9	A"	271	271	81.90

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.572	0.000
O2	0.039	1.092	0.000
H3	0.951	1.402	0.000
H4	-0.923	-0.781	1.024
H5	-0.923	-0.781	-1.024

	P1	O2	H3	H4	H5
P1		1.6639	2.1740	1.4203	1.4203
O2	1.6639		0.9631	2.3417	2.3417
H3	2.1740	0.9631		3.0539	3.0539
H4	1.4203	2.3417	3.0539		2.0472
H5	1.4203	2.3417	3.0539	2.0472

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.120		O2	P1	H4	101.496
O2	P1	H5	101.496		H4	P1	H5	91.601

Number	Element	Mulliken
1	P	0.247
2	O	-0.386
3	H	0.216
4	H	-0.039
5	H	-0.039

	x	y	z	Total
	1.958	0.147	0.000	1.964
CHELPG
AIM
ESP

	x	y	z
x	4.226	-0.208	0.000
y	-0.208	4.397	0.000
z	0.000	0.000	4.238

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

using model chemistry: TPSSh/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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