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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	-418.206111
Energy at 298.15K	-418.210238
HF Energy	-418.206111
Nuclear repulsion energy	61.539429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3883	3730	62.58
2	A'	2327	2235	121.17
3	A'	1145	1100	15.02
4	A'	1099	1056	69.15
5	A'	907	871	37.73
6	A'	805	773	160.40
7	A"	2331	2239	163.24
8	A"	912	876	25.57
9	A"	433	415	128.77

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.567	0.000
O2	-0.107	1.091	0.000
H3	0.763	1.494	0.000
H4	0.849	-0.859	1.028
H5	0.849	-0.859	-1.028

	P1	O2	H3	H4	H5
P1		1.6574	2.2370	1.4339	1.4339
O2	1.6574		0.9593	2.4026	2.4026
H3	2.2370	0.9593		2.5691	2.5691
H4	1.4339	2.4026	2.5691		2.0551
H5	1.4339	2.4026	2.5691	2.0551

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

using model chemistry: HSEh1PBE/6-311G**

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	-418.206206
Energy at 298.15K	-418.210151
HF Energy	-418.206206
Nuclear repulsion energy	61.401536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3760	103.65
2	A'	2385	2290	94.90
3	A'	1146	1101	60.16
4	A'	1132	1088	77.28
5	A'	910	874	25.55
6	A'	796	764	112.28
7	A"	2384	2290	119.34
8	A"	935	898	2.31
9	A"	260	250	105.32

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.573	0.000
O2	0.039	1.098	0.000
H3	0.947	1.403	0.000
H4	-0.926	-0.794	1.027
H5	-0.926	-0.794	-1.027

	P1	O2	H3	H4	H5
P1		1.6707	2.1748	1.4262	1.4262
O2	1.6707		0.9581	2.3584	2.3584
H3	2.1748	0.9581		3.0639	3.0639
H4	1.4262	2.3584	3.0639		2.0538
H5	1.4262	2.3584	3.0639	2.0538

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.858		O2	P1	H4	101.766
O2	P1	H5	101.766		H4	P1	H5	91.553

Number	Element	Mulliken
1	P	0.381
2	O	-0.579
3	H	0.288
4	H	-0.045
5	H	-0.045

	x	y	z	Total
	2.272	0.029	0.000	2.273
CHELPG
AIM
ESP

	x	y	z
x	3.780	-0.308	0.000
y	-0.308	3.802	0.000
z	0.000	0.000	3.865

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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