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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	-417.367953
Energy at 298.15K	-417.372180
HF Energy	-417.367953
Nuclear repulsion energy	62.387497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4175	3793	99.46
2	A'	2505	2276	132.80
3	A'	1253	1138	27.82
4	A'	1194	1084	84.86
5	A'	986	896	71.91
6	A'	884	803	185.60
7	A"	2493	2265	201.85
8	A"	1005	913	38.42
9	A"	454	413	144.69

Atom	x (Å)	y (Å)	z (Å)
P1	-0.104	-0.561	0.000
O2	-0.104	1.075	0.000
H3	0.737	1.497	0.000
H4	0.822	-0.841	1.031
H5	0.822	-0.841	-1.031

	P1	O2	H3	H4	H5
P1		1.6353	2.2225	1.4135	1.4135
O2	1.6353		0.9409	2.3637	2.3637
H3	2.2225	0.9409		2.5557	2.5557
H4	1.4135	2.3637	2.5557		2.0614
H5	1.4135	2.3637	2.5557	2.0614

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

using model chemistry: HF/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	-417.366914
Energy at 298.15K	-417.370958
HF Energy	-417.366914
Nuclear repulsion energy	62.292589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4200	3816	138.33
2	A'	2551	2318	109.76
3	A'	1252	1137	38.23
4	A'	1207	1096	159.57
5	A'	989	898	37.83
6	A'	871	791	140.51
7	A"	2538	2306	151.25
8	A"	1009	916	8.41
9	A"	282	256	124.95

Atom	x (Å)	y (Å)	z (Å)
P1	0.038	-0.565	0.000
O2	0.038	1.080	0.000
H3	0.910	1.429	0.000
H4	-0.890	-0.797	1.031
H5	-0.890	-0.797	-1.031

	P1	O2	H3	H4	H5
P1		1.6442	2.1758	1.4066	1.4066
O2	1.6442		0.9396	2.3340	2.3340
H3	2.1758	0.9396		3.0431	3.0431
H4	1.4066	2.3340	3.0431		2.0617
H5	1.4066	2.3340	3.0431	2.0617

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.651		O2	P1	H4	101.418
O2	P1	H5	101.418		H4	P1	H5	93.635

Number	Element	Mulliken
1	P	0.584
2	O	-0.670
3	H	0.299
4	H	-0.106
5	H	-0.106

	x	y	z	Total
	2.303	-0.082	0.000	2.304
CHELPG
AIM
ESP

	x	y	z
x	3.444	-0.283	0.000
y	-0.283	3.455	0.000
z	0.000	0.000	3.736

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

using model chemistry: HF/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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