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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-417.871957
Energy at 298.15K	-417.876111
HF Energy	-417.394970
Nuclear repulsion energy	62.052114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3969	3701	70.58
2	A'	2402	2240	95.27
3	A'	1171	1092	10.03
4	A'	1134	1057	45.90
5	A'	938	875	28.26
6	A'	845	788	164.44
7	A"	2404	2242	137.90
8	A"	952	888	22.01
9	A"	420	392	95.85

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.564	0.000
O2	-0.106	1.083	0.000
H3	0.766	1.466	0.000
H4	0.840	-0.837	1.019
H5	0.840	-0.837	-1.019

	P1	O2	H3	H4	H5
P1		1.6465	2.2098	1.4173	1.4173
O2	1.6465		0.9534	2.3705	2.3705
H3	2.2098	0.9534		2.5198	2.5198
H4	1.4173	2.3705	2.5198		2.0384
H5	1.4173	2.3705	2.5198	2.0384

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

using model chemistry: MP3=FULL/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	-417.871898
Energy at 298.15K	-417.875892
HF Energy	-417.394442
Nuclear repulsion energy	61.990438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3992	3723	113.30
2	A'	2439	2275	77.55
3	A'	1175	1095	55.97
4	A'	1168	1089	67.90
5	A'	935	872	28.02
6	A'	841	785	116.02
7	A"	2439	2275	109.92
8	A"	959	894	4.55
9	A"	272	253	88.24

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.568	0.000
O2	0.039	1.086	0.000
H3	0.939	1.397	0.000
H4	-0.914	-0.781	1.020
H5	-0.914	-0.781	-1.020

	P1	O2	H3	H4	H5
P1		1.6542	2.1614	1.4117	1.4117
O2	1.6542		0.9524	2.3311	2.3311
H3	2.1614	0.9524		3.0358	3.0358
H4	1.4117	2.3311	3.0358		2.0397
H5	1.4117	2.3311	3.0358	2.0397

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.730		O2	P1	H4	101.112
O2	P1	H5	101.112		H4	P1	H5	91.961

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.040		O2	P1	H4	98.677
O2	P1	H5	98.677		H4	P1	H5	92.515

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

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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