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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	-418.325044
Energy at 298.15K	-418.329085
HF Energy	-418.325044
Nuclear repulsion energy	60.592750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3681	45.30
2	A'	2255	2216	168.28
3	A'	1122	1103	20.96
4	A'	1066	1048	35.06
5	A'	886	870	40.97
6	A'	733	720	151.85
7	A"	2265	2226	188.23
8	A"	876	861	14.01
9	A"	400	393	117.22

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.580	0.000
O2	-0.109	1.111	0.000
H3	0.775	1.510	0.000
H4	0.862	-0.849	1.032
H5	0.862	-0.849	-1.032

	P1	O2	H3	H4	H5
P1		1.6908	2.2694	1.4424	1.4424
O2	1.6908		0.9700	2.4185	2.4185
H3	2.2694	0.9700		2.5766	2.5766
H4	1.4424	2.4185	2.5766		2.0642
H5	1.4424	2.4185	2.5766	2.0642

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

using model chemistry: B97D3/6-31+G**

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	-418.326246
Energy at 298.15K	-418.330116
HF Energy	-418.326246
Nuclear repulsion energy	60.486230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3779	3714	88.34
2	A'	2310	2270	127.59
3	A'	1128	1108	23.10
4	A'	1112	1093	102.03
5	A'	874	859	19.62
6	A'	726	714	115.21
7	A"	2314	2274	140.70
8	A"	897	881	0.97
9	A"	246	241	112.00

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.587	0.000
O2	0.040	1.117	0.000
H3	0.958	1.425	0.000
H4	-0.937	-0.778	1.032
H5	-0.937	-0.778	-1.032

	P1	O2	H3	H4	H5
P1		1.7032	2.2114	1.4340	1.4340
O2	1.7032		0.9688	2.3686	2.3686
H3	2.2114	0.9688		3.0841	3.0841
H4	1.4340	2.3686	3.0841		2.0647
H5	1.4340	2.3686	3.0841	2.0647

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.259		O2	P1	H4	101.360
O2	P1	H5	101.360		H4	P1	H5	91.860

Number	Element	Mulliken
1	P	0.338
2	O	-0.635
3	H	0.358
4	H	-0.031
5	H	-0.031

	x	y	z	Total
	2.309	-0.216	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	4.096	-0.313	0.000
y	-0.313	4.451	0.000
z	0.000	0.000	4.098

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

using model chemistry: B97D3/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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