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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	-417.123707
Energy at 298.15K	-417.127756
HF Energy	-417.123707
Nuclear repulsion energy	61.485684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3699	71.18
2	A'	2245	2224	85.76
3	A'	1078	1068	4.32
4	A'	1040	1030	34.57
5	A'	872	864	4.80
6	A'	786	779	165.41
7	A"	2256	2235	93.49
8	A"	877	869	13.63
9	A"	390	387	87.83

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.567	0.000
O2	-0.109	1.088	0.000
H3	0.775	1.490	0.000
H4	0.867	-0.843	1.026
H5	0.867	-0.843	-1.026

	P1	O2	H3	H4	H5
P1		1.6550	2.2391	1.4427	1.4427
O2	1.6550		0.9712	2.3946	2.3946
H3	2.2391	0.9712		2.5506	2.5506
H4	1.4427	2.3946	2.5506		2.0526
H5	1.4427	2.3946	2.5506	2.0526

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

using model chemistry: LSDA/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	-417.124269
Energy at 298.15K	-417.128179
HF Energy	-417.124269
Nuclear repulsion energy	61.414421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3729	126.54
2	A'	2289	2268	65.94
3	A'	1096	1086	69.41
4	A'	1077	1067	25.72
5	A'	862	854	34.38
6	A'	793	786	107.37
7	A"	2295	2274	70.76
8	A"	896	887	1.65
9	A"	259	256	83.60

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.573	0.000
O2	0.040	1.092	0.000
H3	0.958	1.407	0.000
H4	-0.944	-0.773	1.027
H5	-0.944	-0.773	-1.027

	P1	O2	H3	H4	H5
P1		1.6646	2.1823	1.4364	1.4364
O2	1.6646		0.9702	2.3449	2.3449
H3	2.1823	0.9702		3.0697	3.0697
H4	1.4364	2.3449	3.0697		2.0531
H5	1.4364	2.3449	3.0697	2.0531

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.459		O2	P1	H4	101.033
O2	P1	H5	101.033		H4	P1	H5	90.695

Number	Element	Mulliken
1	P	0.166
2	O	-0.439
3	H	0.166
4	H	0.054
5	H	0.054

	x	y	z	Total
	1.964	0.177	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	5.305	-0.137	0.000
y	-0.137	5.384	0.000
z	0.000	0.000	5.039

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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