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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	-417.716624
Energy at 298.15K	-417.720793
HF Energy	-417.367302
Nuclear repulsion energy	61.728482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3952	3774	55.41
2	A'	2419	2310	126.82
3	A'	1180	1127	29.95
4	A'	1145	1094	66.90
5	A'	940	897	72.33
6	A'	829	792	149.99
7	A"	2418	2309	176.75
8	A"	947	905	33.47
9	A"	443	423	128.76

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.567	0.000
O2	-0.106	1.090	0.000
H3	0.767	1.478	0.000
H4	0.837	-0.842	1.025
H5	0.837	-0.842	-1.025

	P1	O2	H3	H4	H5
P1		1.6570	2.2244	1.4199	1.4199
O2	1.6570		0.9560	2.3820	2.3820
H3	2.2244	0.9560		2.5382	2.5382
H4	1.4199	2.3820	2.5382		2.0510
H5	1.4199	2.3820	2.5382	2.0510

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

using model chemistry: CCD/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	-417.716009
Energy at 298.15K	-417.719991
HF Energy	-417.366134
Nuclear repulsion energy	61.616121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3980	3801	87.23
2	A'	2464	2353	104.11
3	A'	1181	1128	50.69
4	A'	1165	1113	116.11
5	A'	944	901	26.20
6	A'	817	780	112.92
7	A"	2459	2349	133.33
8	A"	963	920	4.87
9	A"	268	256	104.35

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.572	0.000
O2	0.038	1.096	0.000
H3	0.943	1.399	0.000
H4	-0.910	-0.790	1.025
H5	-0.910	-0.790	-1.025

	P1	O2	H3	H4	H5
P1		1.6678	2.1692	1.4131	1.4131
O2	1.6678		0.9547	2.3462	2.3462
H3	2.1692	0.9547		3.0457	3.0457
H4	1.4131	2.3462	3.0457		2.0505
H5	1.4131	2.3462	3.0457	2.0505

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.985		O2	P1	H4	101.172
O2	P1	H5	101.172		H4	P1	H5	92.474

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.531		O2	P1	H4	98.862
O2	P1	H5	98.862		H4	P1	H5	93.029

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

using model chemistry: CCD/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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