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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	-418.306987
Energy at 298.15K	-418.311110
HF Energy	-418.306987
Nuclear repulsion energy	61.825191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3864	3714	56.72
2	A'	2315	2225	101.08
3	A'	1146	1102	4.96
4	A'	1115	1072	54.94
5	A'	913	877	26.53
6	A'	818	786	142.14
7	A"	2321	2231	144.59
8	A"	911	876	18.25
9	A"	425	409	97.17

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.563	0.000
O2	-0.108	1.085	0.000
H3	0.773	1.470	0.000
H4	0.851	-0.854	1.025
H5	0.851	-0.854	-1.025

	P1	O2	H3	H4	H5
P1		1.6475	2.2150	1.4330	1.4330
O2	1.6475		0.9607	2.3935	2.3935
H3	2.2150	0.9607		2.5415	2.5415
H4	1.4330	2.3935	2.5415		2.0496
H5	1.4330	2.3935	2.5415	2.0496

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-418.307597
Energy at 298.15K	-418.311561
HF Energy	-418.307597
Nuclear repulsion energy	61.714694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3741	102.39
2	A'	2364	2273	82.03
3	A'	1160	1115	102.48
4	A'	1145	1101	26.51
5	A'	921	886	18.42
6	A'	814	783	107.20
7	A"	2366	2275	112.51
8	A"	939	902	2.74
9	A"	269	258	84.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.569	0.000
O2	0.039	1.090	0.000
H3	0.951	1.391	0.000
H4	-0.929	-0.787	1.024
H5	-0.929	-0.787	-1.024

	P1	O2	H3	H4	H5
P1		1.6584	2.1613	1.4265	1.4265
O2	1.6584		0.9597	2.3472	2.3472
H3	2.1613	0.9597		3.0540	3.0540
H4	1.4265	2.3472	3.0540		2.0488
H5	1.4265	2.3472	3.0540	2.0488

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.637		O2	P1	H4	101.745
O2	P1	H5	101.745		H4	P1	H5	91.315

Number	Element	Mulliken
1	P	-0.002
2	O	-0.414
3	H	0.323
4	H	0.047
5	H	0.047

	x	y	z	Total
	2.081	0.304	0.000	2.103
CHELPG
AIM
ESP

	x	y	z
x	3.706	-0.162	0.000
y	-0.162	3.999	0.000
z	0.000	0.000	3.824

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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