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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	-417.119440
Energy at 298.15K	-417.123510
HF Energy	-417.119440
Nuclear repulsion energy	61.609162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3697	67.21
2	A'	2236	2212	89.57
3	A'	1084	1072	3.00
4	A'	1050	1039	42.89
5	A'	876	867	5.03
6	A'	799	790	159.20
7	A"	2247	2223	113.15
8	A"	878	868	14.59
9	A"	404	399	96.65

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.564	0.000
O2	-0.109	1.085	0.000
H3	0.777	1.483	0.000
H4	0.867	-0.849	1.026
H5	0.867	-0.849	-1.026

	P1	O2	H3	H4	H5
P1		1.6497	2.2309	1.4439	1.4439
O2	1.6497		0.9709	2.3973	2.3973
H3	2.2309	0.9709		2.5497	2.5497
H4	1.4439	2.3973	2.5497		2.0512
H5	1.4439	2.3973	2.5497	2.0512

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

using model chemistry: LSDA/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	-417.119784
Energy at 298.15K	-417.123703
HF Energy	-417.119784
Nuclear repulsion energy	61.507402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3728	123.42
2	A'	2282	2257	69.90
3	A'	1104	1092	79.55
4	A'	1081	1069	18.80
5	A'	867	858	28.42
6	A'	805	796	104.30
7	A"	2288	2263	87.75
8	A"	898	889	1.10
9	A"	261	258	81.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.571	0.000
O2	0.040	1.090	0.000
H3	0.961	1.396	0.000
H4	-0.944	-0.779	1.026
H5	-0.944	-0.779	-1.026

	P1	O2	H3	H4	H5
P1		1.6608	2.1712	1.4374	1.4374
O2	1.6608		0.9699	2.3489	2.3489
H3	2.1712	0.9699		3.0682	3.0682
H4	1.4374	2.3489	3.0682		2.0521
H5	1.4374	2.3489	3.0682	2.0521

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.190		O2	P1	H4	101.385
O2	P1	H5	101.385		H4	P1	H5	90.518

Number	Element	Mulliken
1	P	0.083
2	O	-0.349
3	H	0.214
4	H	0.026
5	H	0.026

	x	y	z	Total
	2.009	0.248	0.000	2.024
CHELPG
AIM
ESP

	x	y	z
x	4.442	-0.258	0.000
y	-0.258	4.474	0.000
z	0.000	0.000	4.424

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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