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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	-417.839509
Energy at 298.15K	-417.843646
HF Energy	-417.398655
Nuclear repulsion energy	61.820462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3862	3727
2	A'	2352	2270
3	A'	1156	1116
4	A'	1126	1087
5	A'	926	893
6	A'	821	793
7	A"	2352	2270
8	A"	929	896
9	A"	420	406

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.565	0.000
O2	-0.107	1.087	0.000
H3	0.777	1.464	0.000
H4	0.842	-0.845	1.023
H5	0.842	-0.845	-1.023

	P1	O2	H3	H4	H5
P1		1.6519	2.2126	1.4232	1.4232
O2	1.6519		0.9604	2.3833	2.3833
H3	2.2126	0.9604		2.5260	2.5260
H4	1.4232	2.3833	2.5260		2.0459
H5	1.4232	2.3833	2.5260	2.0459

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

using model chemistry: CCSD(T)/cc-pV(T+d)Z

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	-417.839443
Energy at 298.15K	-417.843421
HF Energy	-417.397959
Nuclear repulsion energy	61.733593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3884	3748
2	A'	2390	2306
3	A'	1168	1127
4	A'	1158	1118
5	A'	924	892
6	A'	815	787
7	A"	2388	2304
8	A"	941	908
9	A"	272	262

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.570	0.000
O2	0.038	1.091	0.000
H3	0.950	1.390	0.000
H4	-0.918	-0.785	1.024
H5	-0.918	-0.785	-1.024

	P1	O2	H3	H4	H5
P1		1.6611	2.1614	1.4175	1.4175
O2	1.6611		0.9595	2.3416	2.3416
H3	2.1614	0.9595		3.0444	3.0444
H4	1.4175	2.3416	3.0444		2.0478
H5	1.4175	2.3416	3.0444	2.0478

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.087		O2	P1	H4	101.350
O2	P1	H5	101.350		H4	P1	H5	91.904

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.122		O2	P1	H4	98.728
O2	P1	H5	98.728		H4	P1	H5	92.494

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

using model chemistry: CCSD(T)/cc-pV(T+d)Z

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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