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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	-418.419983
Energy at 298.15K	-418.424086
HF Energy	-418.419983
Nuclear repulsion energy	61.648823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3880	3718	68.51
2	A'	2338	2240	95.88
3	A'	1137	1090	8.72
4	A'	1098	1052	37.96
5	A'	910	872	20.10
6	A'	808	774	162.87
7	A"	2344	2246	115.68
8	A"	917	879	17.14
9	A"	403	386	87.16

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.567	0.000
O2	-0.107	1.089	0.000
H3	0.766	1.484	0.000
H4	0.850	-0.842	1.026
H5	0.850	-0.842	-1.026

	P1	O2	H3	H4	H5
P1		1.6562	2.2294	1.4292	1.4292
O2	1.6562		0.9583	2.3863	2.3863
H3	2.2294	0.9583		2.5432	2.5432
H4	1.4292	2.3863	2.5432		2.0514
H5	1.4292	2.3863	2.5432	2.0514

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

using model chemistry: mPW1PW91/aug-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	-418.420427
Energy at 298.15K	-418.424390
HF Energy	-418.420427
Nuclear repulsion energy	61.578390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3906	3742	115.25
2	A'	2383	2283	75.97
3	A'	1147	1099	57.60
4	A'	1136	1089	55.86
5	A'	907	869	27.44
6	A'	807	773	116.99
7	A"	2385	2285	90.31
8	A"	932	893	3.46
9	A"	270	259	88.02

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.573	0.000
O2	0.039	1.092	0.000
H3	0.943	1.409	0.000
H4	-0.925	-0.779	1.026
H5	-0.925	-0.779	-1.026

	P1	O2	H3	H4	H5
P1		1.6650	2.1783	1.4233	1.4233
O2	1.6650		0.9574	2.3418	2.3418
H3	2.1783	0.9574		3.0545	3.0545
H4	1.4233	2.3418	3.0545		2.0526
H5	1.4233	2.3418	3.0545	2.0526

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.350		O2	P1	H4	101.065
O2	P1	H5	101.065		H4	P1	H5	91.719

Number	Element	Mulliken
1	P	0.169
2	O	-0.468
3	H	0.153
4	H	0.073
5	H	0.073

	x	y	z	Total
	1.984	0.105	0.000	1.987
CHELPG
AIM
ESP

	x	y	z
x	4.981	-0.111	0.000
y	-0.111	5.093	0.000
z	0.000	0.000	4.771

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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