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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	-417.847716
Energy at 298.15K	-417.851817
HF Energy	-417.396616
Nuclear repulsion energy	61.399425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3837	3722
2	A'	2348	2278
3	A'	1146	1111
4	A'	1108	1075
5	A'	911	884
6	A'	800	776
7	A"	2351	2280
8	A"	916	888
9	A"	399	387

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		1.6669	2.2309	1.4266	1.4266
O2	1.6669		0.9621	2.3902	2.3902
H3	2.2309	0.9621		2.5367	2.5367
H4	1.4266	2.3902	2.5367		2.0537
H5	1.4266	2.3902	2.5367	2.0537

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

using model chemistry: CCSD(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	-417.848051
Energy at 298.15K	-417.851999
HF Energy	-417.396474
Nuclear repulsion energy	61.340583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3859	3743
2	A'	2388	2316
3	A'	1154	1120
4	A'	1145	1111
5	A'	907	880
6	A'	794	770
7	A"	2387	2315
8	A"	930	902
9	A"	261	253

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.576	0.000
O2	0.039	1.099	0.000
H3	0.949	1.407	0.000
H4	-0.921	-0.777	1.028
H5	-0.921	-0.777	-1.028

	P1	O2	H3	H4	H5
P1		1.6751	2.1826	1.4207	1.4207
O2	1.6751		0.9612	2.3443	2.3443
H3	2.1826	0.9612		3.0538	3.0538
H4	1.4207	2.3443	3.0538		2.0552
H5	1.4207	2.3443	3.0538	2.0552

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.386		O2	P1	H4	100.900
O2	P1	H5	100.900		H4	P1	H5	92.073

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	108.731		O2	P1	H4	98.110
O2	P1	H5	98.110		H4	P1	H5	92.657

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

using model chemistry: CCSD(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)