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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	-417.680095
Energy at 298.15K	-417.684260
HF Energy	-417.353478
Nuclear repulsion energy	61.542468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3705	33.72
2	A'	2296	2198	130.81
3	A'	1183	1133	3.71
4	A'	1161	1111	97.86
5	A'	942	901	73.63
6	A'	823	788	152.69
7	A"	2295	2197	179.48
8	A"	928	889	33.60
9	A"	451	431	153.19

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.568	0.000
O2	-0.106	1.089	0.000
H3	0.751	1.517	0.000
H4	0.843	-0.853	1.036
H5	0.843	-0.853	-1.036

	P1	O2	H3	H4	H5
P1		1.6568	2.2548	1.4329	1.4329
O2	1.6568		0.9583	2.3960	2.3960
H3	2.2548	0.9583		2.5881	2.5881
H4	1.4329	2.3960	2.5881		2.0713
H5	1.4329	2.3960	2.5881	2.0713

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

using model chemistry: QCISD/6-311G*

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	-417.679588
Energy at 298.15K	-417.683567
HF Energy	-417.352122
Nuclear repulsion energy	61.379132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3731	66.34
2	A'	2348	2248	103.10
3	A'	1191	1140	149.63
4	A'	1176	1125	32.66
5	A'	940	900	21.29
6	A'	804	770	115.11
7	A"	2345	2245	132.33
8	A"	949	908	1.92
9	A"	274	263	127.64

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.575	0.000
O2	0.039	1.096	0.000
H3	0.932	1.440	0.000
H4	-0.915	-0.790	1.036
H5	-0.915	-0.790	-1.036

	P1	O2	H3	H4	H5
P1		1.6706	2.2041	1.4245	1.4245
O2	1.6706		0.9570	2.3534	2.3534
H3	2.2041	0.9570		3.0752	3.0752
H4	1.4245	2.3534	3.0752		2.0722
H5	1.4245	2.3534	3.0752	2.0722

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.581		O2	P1	H4	101.453
O2	P1	H5	101.453		H4	P1	H5	92.572

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.103		O2	P1	H4	98.686
O2	P1	H5	98.686		H4	P1	H5	93.334

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

using model chemistry: QCISD/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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