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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	-416.190902
Energy at 298.15K	-416.194967
HF Energy	-416.190902
Nuclear repulsion energy	58.998962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3324	1.00
2	A'	2127	2061	158.82
3	A'	1196	1159	5.36
4	A'	1135	1099	89.86
5	A'	881	854	61.38
6	A'	727	705	63.11
7	A"	2128	2062	234.13
8	A"	840	814	17.94
9	A"	420	407	134.63

Atom	x (Å)	y (Å)	z (Å)
P1	-0.109	-0.593	0.000
O2	-0.109	1.150	0.000
H3	0.812	1.539	0.000
H4	0.851	-0.918	1.047
H5	0.851	-0.918	-1.047

	P1	O2	H3	H4	H5
P1		1.7429	2.3230	1.4575	1.4575
O2	1.7429		1.0006	2.5084	2.5084
H3	2.3230	1.0006		2.6708	2.6708
H4	1.4575	2.5084	2.6708		2.0950
H5	1.4575	2.5084	2.6708	2.0950

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

using model chemistry: TPSSh/3-21G

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	-416.194488
Energy at 298.15K	-416.198348
HF Energy	-416.194488
Nuclear repulsion energy	58.891366

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3380	23.19
2	A'	2220	2151	119.16
3	A'	1199	1162	118.61
4	A'	1165	1129	29.42
5	A'	896	868	22.30
6	A'	724	701	43.72
7	A"	2217	2148	172.19
8	A"	909	881	0.86
9	A"	222	215	108.56

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.603	0.000
O2	0.038	1.157	0.000
H3	0.993	1.446	0.000
H4	-0.932	-0.825	1.044
H5	-0.932	-0.825	-1.044

	P1	O2	H3	H4	H5
P1		1.7604	2.2608	1.4423	1.4423
O2	1.7604		0.9976	2.4413	2.4413
H3	2.2608	0.9976		3.1547	3.1547
H4	1.4423	2.4413	3.1547		2.0887
H5	1.4423	2.4413	3.1547	2.0887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	112.904		O2	P1	H4	102.854
O2	P1	H5	102.854		H4	P1	H5	91.888

Number	Element	Mulliken
1	P	0.412
2	O	-0.651
3	H	0.355
4	H	-0.058
5	H	-0.058

	x	y	z	Total
	2.640	-0.149	0.000	2.644
CHELPG
AIM
ESP

	x	y	z
x	3.002	-0.392	0.000
y	-0.392	3.835	0.000
z	0.000	0.000	3.344

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

using model chemistry: TPSSh/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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