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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	-418.291395
Energy at 298.15K	-418.295341
HF Energy	-418.291395
Nuclear repulsion energy	58.230581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3621	3483	10.70
2	A'	2152	2071	186.99
3	A'	1133	1090	3.17
4	A'	1101	1060	72.22
5	A'	859	827	45.83
6	A'	678	653	71.77
7	A"	2177	2095	243.92
8	A"	810	779	10.73
9	A"	353	340	153.82

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.611	0.000
O2	-0.109	1.167	0.000
H3	0.776	1.588	0.000
H4	0.867	-0.878	1.060
H5	0.867	-0.878	-1.060

	P1	O2	H3	H4	H5
P1		1.7786	2.3708	1.4656	1.4656
O2	1.7786		0.9801	2.5023	2.5023
H3	2.3708	0.9801		2.6860	2.6860
H4	1.4656	2.5023	2.6860		2.1193
H5	1.4656	2.5023	2.6860	2.1193

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

using model chemistry: B3LYP/6-31G

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	-418.295703
Energy at 298.15K	-418.299528
HF Energy	-418.295703
Nuclear repulsion energy	58.145542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3522	41.65
2	A'	2241	2156	138.70
3	A'	1142	1098	99.03
4	A'	1127	1084	28.79
5	A'	862	829	15.20
6	A'	685	659	54.25
7	A"	2257	2171	173.26
8	A"	861	828	0.17
9	A"	235	226	148.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.620	0.000
O2	0.040	1.174	0.000
H3	0.962	1.501	0.000
H4	-0.941	-0.795	1.055
H5	-0.941	-0.795	-1.055

	P1	O2	H3	H4	H5
P1		1.7943	2.3133	1.4512	1.4512
O2	1.7943		0.9784	2.4394	2.4394
H3	2.3133	0.9784		3.1632	3.1632
H4	1.4512	2.4394	3.1632		2.1101
H5	1.4512	2.4394	3.1632	2.1101

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.424		O2	P1	H4	100.501
O2	P1	H5	100.501		H4	P1	H5	92.608

Number	Element	Mulliken
1	P	0.482
2	O	-0.744
3	H	0.372
4	H	-0.055
5	H	-0.055

	x	y	z	Total
	2.790	-0.682	0.000	2.872
CHELPG
AIM
ESP

	x	y	z
x	3.265	-0.295	0.000
y	-0.295	4.049	0.000
z	0.000	0.000	3.495

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

using model chemistry: B3LYP/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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