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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	-413.246849
Energy at 298.15K	-413.250897
HF Energy	-413.246849
Nuclear repulsion energy	59.588322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3758	3319	43.18
2	A'	2714	2396	58.77
3	A'	1402	1238	41.26
4	A'	1390	1227	1.99
5	A'	1019	900	49.62
6	A'	823	727	19.61
7	A"	2755	2433	82.48
8	A"	999	882	21.65
9	A"	392	346	52.46

Atom	x (Å)	y (Å)	z (Å)
P1	-0.113	-0.597	0.000
O2	-0.113	1.145	0.000
H3	0.879	1.390	0.000
H4	0.865	-0.796	1.010
H5	0.865	-0.796	-1.010

	P1	O2	H3	H4	H5
P1		1.7416	2.2210	1.4201	1.4201
O2	1.7416		1.0226	2.3963	2.3963
H3	2.2210	1.0226		2.4075	2.4075
H4	1.4201	2.3963	2.4075		2.0194
H5	1.4201	2.3963	2.4075	2.0194

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

using model chemistry: HSEh1PBE/STO-3G

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	-413.252219
Energy at 298.15K	-413.256015
HF Energy	-413.252219
Nuclear repulsion energy	59.605790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3351	34.54
2	A'	2742	2422	47.03
3	A'	1415	1250	49.07
4	A'	1391	1228	31.21
5	A'	1030	909	15.97
6	A'	851	752	15.78
7	A"	2777	2453	61.00
8	A"	1042	920	15.88
9	A"	165	146	52.42

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.602	0.000
O2	0.037	1.143	0.000
H3	1.037	1.344	0.000
H4	-0.947	-0.730	1.011
H5	-0.947	-0.730	-1.011

	P1	O2	H3	H4	H5
P1		1.7444	2.1877	1.4169	1.4169
O2	1.7444		1.0200	2.3446	2.3446
H3	2.1877	1.0200		3.0431	3.0431
H4	1.4169	2.3446	3.0431		2.0220
H5	1.4169	2.3446	3.0431	2.0220

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	103.871		O2	P1	H4	98.044
O2	P1	H5	98.044		H4	P1	H5	90.628

Number	Element	Mulliken
1	P	0.382
2	O	-0.339
3	H	0.151
4	H	-0.097
5	H	-0.097

	x	y	z	Total
	1.675	-0.393	0.000	1.721
CHELPG
AIM
ESP

	x	y	z
x	1.586	-0.099	0.000
y	-0.099	2.209	0.000
z	0.000	0.000	1.571

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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