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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	-417.732844
Energy at 298.15K	-417.736979
HF Energy	-417.375222
Nuclear repulsion energy	61.142147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3889	3716	44.92
2	A'	2389	2282	117.50
3	A'	1178	1126	28.04
4	A'	1121	1071	35.40
5	A'	931	889	58.53
6	A'	807	771	144.08
7	A"	2390	2283	160.23
8	A"	940	898	21.78
9	A"	420	401	115.75

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.576	0.000
O2	-0.107	1.103	0.000
H3	0.778	1.477	0.000
H4	0.843	-0.831	1.032
H5	0.843	-0.831	-1.032

	P1	O2	H3	H4	H5
P1		1.6789	2.2351	1.4251	1.4251
O2	1.6789		0.9605	2.3887	2.3887
H3	2.2351	0.9605		2.5284	2.5284
H4	1.4251	2.3887	2.5284		2.0631
H5	1.4251	2.3887	2.5284	2.0631

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

using model chemistry: QCISD/TZVP

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	-417.733171
Energy at 298.15K	-417.737140
HF Energy	-417.374805
Nuclear repulsion energy	61.062120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3733	79.82
2	A'	2433	2324	93.16
3	A'	1180	1128	28.32
4	A'	1153	1101	104.56
5	A'	926	885	26.50
6	A'	798	762	109.78
7	A"	2429	2321	123.12
8	A"	949	907	3.28
9	A"	269	257	108.44

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.581	0.000
O2	0.038	1.107	0.000
H3	0.951	1.405	0.000
H4	-0.915	-0.777	1.032
H5	-0.915	-0.777	-1.032

	P1	O2	H3	H4	H5
P1		1.6879	2.1852	1.4187	1.4187
O2	1.6879		0.9597	2.3501	2.3501
H3	2.1852	0.9597		3.0505	3.0505
H4	1.4187	2.3501	3.0505		2.0640
H5	1.4187	2.3501	3.0505	2.0640

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.895		O2	P1	H4	100.307
O2	P1	H5	100.307		H4	P1	H5	92.744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.074		O2	P1	H4	97.937
O2	P1	H5	97.937		H4	P1	H5	93.344

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

using model chemistry: QCISD/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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