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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	-417.705874
Energy at 298.15K	-417.709958
HF Energy	-417.355350
Nuclear repulsion energy	60.312527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3818	3700	65.26
2	A'	2411	2337	95.57
3	A'	1158	1122	14.53
4	A'	1108	1074	27.46
5	A'	910	882	35.31
6	A'	770	746	134.40
7	A"	2421	2346	114.82
8	A"	909	881	14.70
9	A"	393	381	82.37

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.585	0.000
O2	-0.108	1.123	0.000
H3	0.789	1.486	0.000
H4	0.848	-0.846	1.033
H5	0.848	-0.846	-1.033

	P1	O2	H3	H4	H5
P1		1.7087	2.2575	1.4316	1.4316
O2	1.7087		0.9677	2.4209	2.4209
H3	2.2575	0.9677		2.5518	2.5518
H4	1.4316	2.4209	2.5518		2.0660
H5	1.4316	2.4209	2.5518	2.0660

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	-417.706503
Energy at 298.15K	-417.710433
HF Energy	-417.355375
Nuclear repulsion energy	60.260571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3716	104.55
2	A'	2448	2372	75.73
3	A'	1164	1128	25.45
4	A'	1147	1112	81.91
5	A'	898	870	19.27
6	A'	765	741	106.10
7	A"	2455	2380	89.55
8	A"	921	892	2.72
9	A"	257	249	85.77

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.591	0.000
O2	0.039	1.126	0.000
H3	0.961	1.416	0.000
H4	-0.926	-0.778	1.034
H5	-0.926	-0.778	-1.034

	P1	O2	H3	H4	H5
P1		1.7169	2.2091	1.4261	1.4261
O2	1.7169		0.9671	2.3714	2.3714
H3	2.2091	0.9671		3.0732	3.0732
H4	1.4261	2.3714	3.0732		2.0672
H5	1.4261	2.3714	3.0732	2.0672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.031		O2	P1	H4	100.504
O2	P1	H5	100.504		H4	P1	H5	92.374

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	107.481		O2	P1	H4	97.538
O2	P1	H5	97.538		H4	P1	H5	92.901

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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