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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	-418.123678
Energy at 298.15K	-418.127721
HF Energy	-418.123678
Nuclear repulsion energy	60.136310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3633	38.30
2	A'	2202	2189	115.13
3	A'	1092	1085	2.53
4	A'	1069	1063	45.67
5	A'	862	857	32.43
6	A'	758	753	110.67
7	A"	2213	2200	154.31
8	A"	855	850	11.64
9	A"	402	399	97.01

Atom	x (Å)	y (Å)	z (Å)
P1	-0.111	-0.580	0.000
O2	-0.111	1.122	0.000
H3	0.803	1.471	0.000
H4	0.876	-0.873	1.037
H5	0.876	-0.873	-1.037

	P1	O2	H3	H4	H5
P1		1.7025	2.2461	1.4615	1.4615
O2	1.7025		0.9786	2.4562	2.4562
H3	2.2461	0.9786		2.5648	2.5648
H4	1.4615	2.4562	2.5648		2.0735
H5	1.4615	2.4562	2.5648	2.0735

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

using model chemistry: PBEPBE/cc-pVDZ

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	-418.124603
Energy at 298.15K	-418.128440
HF Energy	-418.124603
Nuclear repulsion energy	60.017175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3662	74.63
2	A'	2254	2241	94.10
3	A'	1119	1112	83.10
4	A'	1085	1078	16.99
5	A'	866	861	10.37
6	A'	754	749	83.74
7	A"	2259	2246	122.35
8	A"	884	879	0.39
9	A"	217	216	69.67

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.588	0.000
O2	0.040	1.129	0.000
H3	0.985	1.379	0.000
H4	-0.957	-0.797	1.036
H5	-0.957	-0.797	-1.036

	P1	O2	H3	H4	H5
P1		1.7160	2.1814	1.4535	1.4535
O2	1.7160		0.9774	2.4034	2.4034
H3	2.1814	0.9774		3.0951	3.0951
H4	1.4535	2.4034	3.0951		2.0729
H5	1.4535	2.4034	3.0951	2.0729

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.901		O2	P1	H4	101.573
O2	P1	H5	101.573		H4	P1	H5	90.369

Number	Element	Mulliken
1	P	0.205
2	O	-0.342
3	H	0.169
4	H	-0.016
5	H	-0.016

	x	y	z	Total
	1.985	0.043	0.000	1.986
CHELPG
AIM
ESP

	x	y	z
x	3.792	-0.364	0.000
y	-0.364	4.023	0.000
z	0.000	0.000	3.897

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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