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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	-418.428938
Energy at 298.15K	-418.433022
HF Energy	-418.428938
Nuclear repulsion energy	60.891145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3673	47.47
2	A'	2301	2217	125.19
3	A'	1141	1099	20.26
4	A'	1086	1046	41.40
5	A'	900	867	36.95
6	A'	776	748	152.63
7	A"	2306	2222	163.05
8	A"	908	875	16.67
9	A"	402	387	118.77

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.577	0.000
O2	-0.108	1.105	0.000
H3	0.768	1.506	0.000
H4	0.854	-0.846	1.032
H5	0.854	-0.846	-1.032

	P1	O2	H3	H4	H5
P1		1.6822	2.2600	1.4365	1.4365
O2	1.6822		0.9634	2.4081	2.4081
H3	2.2600	0.9634		2.5705	2.5705
H4	1.4365	2.4081	2.5705		2.0642
H5	1.4365	2.4081	2.5705	2.0642

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

using model chemistry: B3LYPultrafine/TZVP

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	-418.429481
Energy at 298.15K	-418.433394
HF Energy	-418.429481
Nuclear repulsion energy	60.799205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3700	91.30
2	A'	2348	2262	97.48
3	A'	1144	1102	22.55
4	A'	1123	1082	96.19
5	A'	897	865	24.18
6	A'	769	741	115.21
7	A"	2349	2263	124.07
8	A"	922	888	1.63
9	A"	249	240	108.83

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.583	0.000
O2	0.040	1.110	0.000
H3	0.949	1.425	0.000
H4	-0.929	-0.781	1.032
H5	-0.929	-0.781	-1.032

	P1	O2	H3	H4	H5
P1		1.6930	2.2038	1.4293	1.4293
O2	1.6930		0.9623	2.3625	2.3625
H3	2.2038	0.9623		3.0755	3.0755
H4	1.4293	2.3625	3.0755		2.0643
H5	1.4293	2.3625	3.0755	2.0643

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.607		O2	P1	H4	100.804
O2	P1	H5	100.804		H4	P1	H5	91.860

Number	Element	Mulliken
1	P	0.301
2	O	-0.522
3	H	0.292
4	H	-0.036
5	H	-0.036

	x	y	z	Total
	2.239	-0.215	0.000	2.249
CHELPG
AIM
ESP

	x	y	z
x	3.899	-0.304	0.000
y	-0.304	4.062	0.000
z	0.000	0.000	4.044

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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