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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	-417.848171
Energy at 298.15K	-417.852270
HF Energy	-417.396573
Nuclear repulsion energy	61.379419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3834	3706
2	A'	2347	2269
3	A'	1145	1107
4	A'	1107	1070
5	A'	911	880
6	A'	798	771
7	A"	2350	2272
8	A"	915	885
9	A"	399	386

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.571	0.000
O2	-0.107	1.096	0.000
H3	0.776	1.478	0.000
H4	0.846	-0.841	1.027
H5	0.846	-0.841	-1.027

	P1	O2	H3	H4	H5
P1		1.6676	2.2313	1.4267	1.4267
O2	1.6676		0.9623	2.3908	2.3908
H3	2.2313	0.9623		2.5367	2.5367
H4	1.4267	2.3908	2.5367		2.0538
H5	1.4267	2.3908	2.5367	2.0538

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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	-417.848519
Energy at 298.15K	-417.852467
HF Energy	-417.396424
Nuclear repulsion energy	61.318448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3855	3727
2	A'	2387	2307
3	A'	1154	1116
4	A'	1145	1107
5	A'	906	876
6	A'	792	766
7	A"	2386	2307
8	A"	929	898
9	A"	261	253

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.577	0.000
O2	0.039	1.099	0.000
H3	0.950	1.407	0.000
H4	-0.922	-0.777	1.028
H5	-0.922	-0.777	-1.028

	P1	O2	H3	H4	H5
P1		1.6759	2.1829	1.4208	1.4208
O2	1.6759		0.9614	2.3448	2.3448
H3	2.1829	0.9614		3.0541	3.0541
H4	1.4208	2.3448	3.0541		2.0551
H5	1.4208	2.3448	3.0541	2.0551

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.340		O2	P1	H4	100.895
O2	P1	H5	100.895		H4	P1	H5	92.066

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.673		O2	P1	H4	98.097
O2	P1	H5	98.097		H4	P1	H5	92.647

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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