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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	-418.416483
Energy at 298.15K	-418.420604
HF Energy	-418.416483
Nuclear repulsion energy	61.735995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3727	63.45
2	A'	2332	2237	98.85
3	A'	1142	1095	7.35
4	A'	1107	1062	45.09
5	A'	914	876	20.28
6	A'	818	785	156.42
7	A"	2338	2242	134.80
8	A"	918	880	17.63
9	A"	415	398	94.51

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.565	0.000
O2	-0.107	1.087	0.000
H3	0.768	1.477	0.000
H4	0.849	-0.846	1.025
H5	0.849	-0.846	-1.025

	P1	O2	H3	H4	H5
P1		1.6525	2.2222	1.4302	1.4302
O2	1.6525		0.9582	2.3886	2.3886
H3	2.2222	0.9582		2.5411	2.5411
H4	1.4302	2.3886	2.5411		2.0506
H5	1.4302	2.3886	2.5411	2.0506

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

using model chemistry: mPW1PW91/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	-418.416633
Energy at 298.15K	-418.420604
HF Energy	-418.416633
Nuclear repulsion energy	61.647151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3751	109.89
2	A'	2378	2281	79.78
3	A'	1152	1105	80.13
4	A'	1141	1094	34.24
5	A'	912	875	23.78
6	A'	815	782	112.86
7	A"	2379	2282	107.09
8	A"	934	896	2.79
9	A"	272	261	85.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.571	0.000
O2	0.039	1.091	0.000
H3	0.945	1.401	0.000
H4	-0.925	-0.783	1.026
H5	-0.925	-0.783	-1.026

	P1	O2	H3	H4	H5
P1		1.6623	2.1698	1.4240	1.4240
O2	1.6623		0.9572	2.3442	2.3442
H3	2.1698	0.9572		3.0526	3.0526
H4	1.4240	2.3442	3.0526		2.0517
H5	1.4240	2.3442	3.0526	2.0517

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.019		O2	P1	H4	101.332
O2	P1	H5	101.332		H4	P1	H5	91.595

Number	Element	Mulliken
1	P	0.174
2	O	-0.377
3	H	0.205
4	H	-0.001
5	H	-0.001

	x	y	z	Total
	2.001	0.154	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	4.218	-0.221	0.000
y	-0.221	4.322	0.000
z	0.000	0.000	4.247

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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