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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	-418.386188
Energy at 298.15K	-418.390306
HF Energy	-418.386188
Nuclear repulsion energy	61.713990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3827	3693	48.21
2	A'	2297	2217	106.21
3	A'	1152	1111	8.71
4	A'	1120	1081	53.57
5	A'	911	880	31.35
6	A'	809	780	137.98
7	A"	2301	2221	150.77
8	A"	909	878	18.31
9	A"	422	408	96.57

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.564	0.000
O2	-0.107	1.087	0.000
H3	0.771	1.480	0.000
H4	0.850	-0.857	1.026
H5	0.850	-0.857	-1.026

	P1	O2	H3	H4	H5
P1		1.6508	2.2245	1.4334	1.4334
O2	1.6508		0.9623	2.3975	2.3975
H3	2.2245	0.9623		2.5535	2.5535
H4	1.4334	2.3975	2.5535		2.0517
H5	1.4334	2.3975	2.5535	2.0517

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-418.386758
Energy at 298.15K	-418.390714
HF Energy	-418.386758
Nuclear repulsion energy	61.591731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3724	93.38
2	A'	2348	2265	86.09
3	A'	1161	1120	103.60
4	A'	1154	1114	28.97
5	A'	926	894	16.68
6	A'	802	774	106.81
7	A"	2347	2265	117.40
8	A"	939	906	2.54
9	A"	263	254	83.20

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.570	0.000
O2	0.039	1.092	0.000
H3	0.950	1.400	0.000
H4	-0.928	-0.789	1.025
H5	-0.928	-0.789	-1.025

	P1	O2	H3	H4	H5
P1		1.6624	2.1708	1.4267	1.4267
O2	1.6624		0.9611	2.3510	2.3510
H3	2.1708	0.9611		3.0615	3.0615
H4	1.4267	2.3510	3.0615		2.0502
H5	1.4267	2.3510	3.0615	2.0502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.099		O2	P1	H4	101.808
O2	P1	H5	101.808		H4	P1	H5	91.402

Number	Element	Mulliken
1	P	0.009
2	O	-0.391
3	H	0.305
4	H	0.038
5	H	0.038

	x	y	z	Total
	2.048	0.272	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	3.689	-0.148	0.000
y	-0.148	4.014	0.000
z	0.000	0.000	3.800

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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