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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	-417.655055
Energy at 298.15K	-417.659188
HF Energy	-417.341285
Nuclear repulsion energy	60.743151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3844	3662	59.09
2	A'	2409	2295	109.96
3	A'	1172	1117	21.45
4	A'	1128	1074	36.00
5	A'	919	876	49.11
6	A'	803	765	119.28
7	A"	2414	2299	167.29
8	A"	921	877	18.69
9	A"	428	408	104.02

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.577	0.000
O2	-0.108	1.114	0.000
H3	0.796	1.458	0.000
H4	0.848	-0.858	1.030
H5	0.848	-0.858	-1.030

	P1	O2	H3	H4	H5
P1		1.6908	2.2272	1.4331	1.4331
O2	1.6908		0.9680	2.4216	2.4216
H3	2.2272	0.9680		2.5357	2.5357
H4	1.4331	2.4216	2.5357		2.0600
H5	1.4331	2.4216	2.5357	2.0600

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

using model chemistry: MP2/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	-417.655380
Energy at 298.15K	-417.659317
HF Energy	-417.340712
Nuclear repulsion energy	60.639590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3685	101.42
2	A'	2452	2335	89.19
3	A'	1178	1122	54.10
4	A'	1164	1109	61.48
5	A'	919	876	14.48
6	A'	795	757	91.71
7	A"	2453	2336	131.56
8	A"	940	895	2.39
9	A"	247	236	83.19

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.583	0.000
O2	0.038	1.119	0.000
H3	0.970	1.378	0.000
H4	-0.925	-0.796	1.030
H5	-0.925	-0.796	-1.030

	P1	O2	H3	H4	H5
P1		1.7018	2.1704	1.4267	1.4267
O2	1.7018		0.9668	2.3785	2.3785
H3	2.1704	0.9668		3.0622	3.0622
H4	1.4267	2.3785	3.0622		2.0608
H5	1.4267	2.3785	3.0622	2.0608

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.837		O2	P1	H4	101.324
O2	P1	H5	101.324		H4	P1	H5	91.897

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	105.507		O2	P1	H4	98.592
O2	P1	H5	98.592		H4	P1	H5	92.478

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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