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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	-418.211655
Energy at 298.15K	-418.215756
HF Energy	-418.211655
Nuclear repulsion energy	61.617223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3876	3727	69.91
2	A'	2332	2243	94.65
3	A'	1132	1088	7.35
4	A'	1094	1052	38.53
5	A'	907	872	18.34
6	A'	809	777	163.27
7	A"	2339	2249	113.84
8	A"	914	878	17.01
9	A"	402	386	86.81

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.567	0.000
O2	-0.107	1.089	0.000
H3	0.767	1.483	0.000
H4	0.851	-0.843	1.027
H5	0.851	-0.843	-1.027

	P1	O2	H3	H4	H5
P1		1.6565	2.2290	1.4314	1.4314
O2	1.6565		0.9593	2.3884	2.3884
H3	2.2290	0.9593		2.5433	2.5433
H4	1.4314	2.3884	2.5433		2.0534
H5	1.4314	2.3884	2.5433	2.0534

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-418.212095
Energy at 298.15K	-418.216054
HF Energy	-418.212095
Nuclear repulsion energy	61.548446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3901	3751	117.25
2	A'	2376	2285	74.96
3	A'	1143	1099	70.00
4	A'	1131	1088	41.87
5	A'	904	869	28.41
6	A'	808	777	115.65
7	A"	2379	2288	88.76
8	A"	929	893	3.38
9	A"	269	258	87.57

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.573	0.000
O2	0.040	1.093	0.000
H3	0.944	1.408	0.000
H4	-0.927	-0.779	1.027
H5	-0.927	-0.779	-1.027

	P1	O2	H3	H4	H5
P1		1.6653	2.1777	1.4254	1.4254
O2	1.6653		0.9584	2.3434	2.3434
H3	2.1777	0.9584		3.0561	3.0561
H4	1.4254	2.3434	3.0561		2.0546
H5	1.4254	2.3434	3.0561	2.0546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.228		O2	P1	H4	101.083
O2	P1	H5	101.083		H4	P1	H5	91.662

Number	Element	Mulliken
1	P	0.202
2	O	-0.461
3	H	0.161
4	H	0.049
5	H	0.049

	x	y	z	Total
	1.989	0.116	0.000	1.992
CHELPG
AIM
ESP

	x	y	z
x	5.017	-0.114	0.000
y	-0.114	5.120	0.000
z	0.000	0.000	4.804

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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