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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	-418.380881
Energy at 298.15K	-418.384948
HF Energy	-418.380881
Nuclear repulsion energy	60.625429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3874	3712	63.58
2	A'	2337	2240	96.07
3	A'	1123	1077	2.14
4	A'	1098	1053	39.84
5	A'	899	862	24.63
6	A'	784	751	136.31
7	A"	2349	2251	113.35
8	A"	899	861	13.82
9	A"	382	366	84.25

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.581	0.000
O2	-0.108	1.113	0.000
H3	0.777	1.489	0.000
H4	0.858	-0.842	1.035
H5	0.858	-0.842	-1.035

	P1	O2	H3	H4	H5
P1		1.6936	2.2512	1.4399	1.4399
O2	1.6936		0.9620	2.4140	2.4140
H3	2.2512	0.9620		2.5519	2.5519
H4	1.4399	2.4140	2.5519		2.0695
H5	1.4399	2.4140	2.5519	2.0695

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

using model chemistry: mPW1PW91/aug-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	-418.381527
Energy at 298.15K	-418.385440
HF Energy	-418.381527
Nuclear repulsion energy	60.580965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3892	3730	103.90
2	A'	2377	2278	76.57
3	A'	1142	1095	91.03
4	A'	1123	1077	16.15
5	A'	891	854	23.63
6	A'	782	749	101.73
7	A"	2386	2286	89.56
8	A"	912	874	2.48
9	A"	246	236	86.22

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.586	0.000
O2	0.040	1.115	0.000
H3	0.952	1.418	0.000
H4	-0.935	-0.776	1.035
H5	-0.935	-0.776	-1.035

	P1	O2	H3	H4	H5
P1		1.7012	2.2019	1.4344	1.4344
O2	1.7012		0.9613	2.3662	2.3662
H3	2.2019	0.9613		3.0735	3.0735
H4	1.4344	2.3662	3.0735		2.0706
H5	1.4344	2.3662	3.0735	2.0706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	113.022		O2	P1	H4	100.465
O2	P1	H5	100.465		H4	P1	H5	91.883

Number	Element	Mulliken
1	P	0.017
2	O	-0.516
3	H	0.100
4	H	0.199
5	H	0.199

	x	y	z	Total
	2.009	-0.114	0.000	2.012
CHELPG
AIM
ESP

	x	y	z
x	4.927	-0.115	0.000
y	-0.115	5.156	0.000
z	0.000	0.000	4.763

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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