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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	-418.127923
Energy at 298.15K	-418.132057
HF Energy	-418.127923
Nuclear repulsion energy	61.446571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3816	3626	45.94
2	A'	2359	2242	146.59
3	A'	1178	1120	9.31
4	A'	1140	1084	73.47
5	A'	922	876	48.94
6	A'	823	782	142.36
7	A"	2366	2248	203.52
8	A"	905	860	20.74
9	A"	438	417	123.40

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.567	0.000
O2	-0.108	1.094	0.000
H3	0.779	1.479	0.000
H4	0.847	-0.858	1.028
H5	0.847	-0.858	-1.028

	P1	O2	H3	H4	H5
P1		1.6611	2.2299	1.4323	1.4323
O2	1.6611		0.9664	2.4033	2.4033
H3	2.2299	0.9664		2.5537	2.5537
H4	1.4323	2.4033	2.5537		2.0556
H5	1.4323	2.4033	2.5537	2.0556

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

using model chemistry: PBE1PBE/6-31G*

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	-418.129194
Energy at 298.15K	-418.133148
HF Energy	-418.129194
Nuclear repulsion energy	61.355516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3657	91.37
2	A'	2420	2299	117.06
3	A'	1184	1125	133.16
4	A'	1174	1116	36.81
5	A'	922	876	23.80
6	A'	816	775	103.70
7	A"	2422	2301	153.63
8	A"	932	885	1.78
9	A"	265	252	102.72

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.573	0.000
O2	0.039	1.099	0.000
H3	0.957	1.395	0.000
H4	-0.923	-0.794	1.027
H5	-0.923	-0.794	-1.027

	P1	O2	H3	H4	H5
P1		1.6721	2.1719	1.4245	1.4245
O2	1.6721		0.9650	2.3591	2.3591
H3	2.1719	0.9650		3.0635	3.0635
H4	1.4245	2.3591	3.0635		2.0540
H5	1.4245	2.3591	3.0635	2.0540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.482		O2	P1	H4	101.702
O2	P1	H5	101.702		H4	P1	H5	91.711

Number	Element	Mulliken
1	P	0.313
2	O	-0.708
3	H	0.431
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	2.377	0.066	0.000	2.378
CHELPG
AIM
ESP

	x	y	z
x	3.236	-0.305	0.000
y	-0.305	3.596	0.000
z	0.000	0.000	3.486

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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