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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A₁^'
1	2	no	CS cis	¹A₁^'

	hartrees
Energy at 0K	-418.392585
Energy at 298.15K	-418.396740
HF Energy	-418.392585
Nuclear repulsion energy	61.752563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3697	38.63
2	A'	2319	2223	138.02
3	A'	1180	1132	16.68
4	A'	1126	1080	83.43
5	A'	921	883	43.57
6	A'	815	781	174.27
7	A"	2319	2223	183.63
8	A"	919	881	28.85
9	A"	454	435	152.31

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.566	0.000
O2	-0.106	1.084	0.000
H3	0.749	1.517	0.000
H4	0.849	-0.850	1.024
H5	0.849	-0.850	-1.024

	P1	O2	H3	H4	H5
P1		1.6498	2.2514	1.4293	1.4293
O2	1.6498		0.9585	2.3883	2.3883
H3	2.2514	0.9585		2.5812	2.5812
H4	1.4293	2.3883	2.5812		2.0484
H5	1.4293	2.3883	2.5812	2.0484

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

using model chemistry: B1B95/6-311G*

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	-418.392343
Energy at 298.15K	-418.396315
HF Energy	-418.392343
Nuclear repulsion energy	61.597206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3891	3730	78.56
2	A'	2386	2287	106.06
3	A'	1178	1130	42.67
4	A'	1163	1115	125.91
5	A'	929	891	23.33
6	A'	806	772	122.33
7	A"	2381	2283	133.54
8	A"	951	912	1.55
9	A"	272	260	124.10

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.573	0.000
O2	0.040	1.091	0.000
H3	0.934	1.432	0.000
H4	-0.923	-0.782	1.024
H5	-0.923	-0.782	-1.024

	P1	O2	H3	H4	H5
P1		1.6637	2.1952	1.4213	1.4213
O2	1.6637		0.9571	2.3420	2.3420
H3	2.1952	0.9571		3.0660	3.0660
H4	1.4213	2.3420	3.0660		2.0488
H5	1.4213	2.3420	3.0660	2.0488

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.844		O2	P1	H4	101.485
O2	P1	H5	101.485		H4	P1	H5	91.541

Number	Element	Mulliken
1	P	0.272
2	O	-0.733
3	H	0.430
4	H	0.015
5	H	0.015

	x	y	z	Total
	2.349	0.079	0.000	2.350
CHELPG
AIM
ESP

	x	y	z
x	3.622	-0.301	0.000
y	-0.301	3.645	0.000
z	0.000	0.000	3.706

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

using model chemistry: B1B95/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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