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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	-418.306722
Energy at 298.15K	-418.310803
HF Energy	-418.306722
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3584	24.60
2	A'	2253	2209	176.77
3	A'	1151	1129	8.98
4	A'	1126	1104	69.66
5	A'	896	878	53.54
6	A'	761	746	119.57
7	A"	2262	2217	230.95
8	A"	871	854	16.23
9	A"	426	418	116.61

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.573	0.000
O2	-0.109	1.108	0.000
H3	0.790	1.484	0.000
H4	0.859	-0.872	1.030
H5	0.859	-0.872	-1.030

	P1	O2	H3	H4	H5
P1		1.6811	2.2450	1.4448	1.4448
O2	1.6811		0.9743	2.4324	2.4324
H3	2.2450	0.9743		2.5719	2.5719
H4	1.4448	2.4324	2.5719		2.0609
H5	1.4448	2.4324	2.5719	2.0609

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

using model chemistry: B97D3/6-31G*

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	-418.308091
Energy at 298.15K	-418.311971
HF Energy	-418.308091
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3700	3627	64.43
2	A'	2312	2267	142.14
3	A'	1162	1139	129.04
4	A'	1151	1129	28.60
5	A'	900	883	16.68
6	A'	752	737	94.17
7	A"	2314	2269	177.90
8	A"	905	887	0.45
9	A"	239	234	90.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.581	0.000
O2	0.039	1.114	0.000
H3	0.970	1.395	0.000
H4	-0.937	-0.798	1.029
H5	-0.937	-0.798	-1.029

	P1	O2	H3	H4	H5
P1		1.6945	2.1838	1.4356	1.4356
O2	1.6945		0.9724	2.3813	2.3813
H3	2.1838	0.9724		3.0837	3.0837
H4	1.4356	2.3813	3.0837		2.0590
H5	1.4356	2.3813	3.0837	2.0590

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.562		O2	P1	H4	102.823
O2	P1	H5	102.823		H4	P1	H5	91.526

Number	Element	Mulliken
1	P	0.311
2	O	-0.670
3	H	0.408
4	H	-0.025
5	H	-0.025

	x	y	z	Total
	2.280	0.056	0.000	2.280
CHELPG
AIM
ESP

	x	y	z
x	3.338	-0.307	0.000
y	-0.307	3.787	0.000
z	0.000	0.000	3.530

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

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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