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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	-417.680391
Energy at 298.15K	-417.684524
HF Energy	-417.341503
Nuclear repulsion energy	60.769609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3885	3717	51.38
2	A'	2381	2278	108.64
3	A'	1168	1117	13.82
4	A'	1140	1091	43.59
5	A'	924	884	52.23
6	A'	809	774	121.50
7	A"	2384	2281	167.24
8	A"	924	884	19.95
9	A"	422	404	105.60

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.577	0.000
O2	-0.108	1.112	0.000
H3	0.790	1.465	0.000
H4	0.852	-0.848	1.033
H5	0.852	-0.848	-1.033

	P1	O2	H3	H4	H5
P1		1.6893	2.2312	1.4362	1.4362
O2	1.6893		0.9650	2.4149	2.4149
H3	2.2312	0.9650		2.5344	2.5344
H4	1.4362	2.4149	2.5344		2.0664
H5	1.4362	2.4149	2.5344	2.0664

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

using model chemistry: CCD/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	-417.680429
Energy at 298.15K	-417.684364
HF Energy	-417.340977
Nuclear repulsion energy	60.675867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3738	84.79
2	A'	2421	2316	89.37
3	A'	1180	1129	97.04
4	A'	1166	1115	24.58
5	A'	924	884	14.93
6	A'	800	766	93.28
7	A"	2420	2316	133.09
8	A"	939	898	2.99
9	A"	243	233	84.14

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.583	0.000
O2	0.039	1.116	0.000
H3	0.963	1.391	0.000
H4	-0.928	-0.790	1.034
H5	-0.928	-0.790	-1.034

	P1	O2	H3	H4	H5
P1		1.6992	2.1790	1.4300	1.4300
O2	1.6992		0.9639	2.3741	2.3741
H3	2.1790	0.9639		3.0654	3.0654
H4	1.4300	2.3741	3.0654		2.0671
H5	1.4300	2.3741	3.0654	2.0671

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.471		O2	P1	H4	100.876
O2	P1	H5	100.876		H4	P1	H5	92.009

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	106.528		O2	P1	H4	98.330
O2	P1	H5	98.330		H4	P1	H5	92.562

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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