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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	-418.351127
Energy at 298.15K	-418.355306
HF Energy	-418.351127
Nuclear repulsion energy	61.315809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3899	3689	69.32
2	A'	2374	2246	102.13
3	A'	1166	1103	17.89
4	A'	1099	1039	46.23
5	A'	926	877	34.81
6	A'	824	780	164.85
7	A"	2373	2245	143.61
8	A"	945	894	22.24
9	A"	469	443	117.57

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.574	0.000
O2	-0.107	1.096	0.000
H3	0.766	1.499	0.000
H4	0.846	-0.831	1.029
H5	0.846	-0.831	-1.029

	P1	O2	H3	H4	H5
P1		1.6700	2.2490	1.4261	1.4261
O2	1.6700		0.9611	2.3839	2.3839
H3	2.2490	0.9611		2.5487	2.5487
H4	1.4261	2.3839	2.5487		2.0580
H5	1.4261	2.3839	2.5487	2.0580

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

using model chemistry: M06-2X/TZVP

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	-418.351462
Energy at 298.15K	-418.355397
HF Energy	-418.351462
Nuclear repulsion energy	61.256652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3717	114.41
2	A'	2441	2310	78.81
3	A'	1165	1102	21.74
4	A'	1119	1059	98.56
5	A'	903	854	46.68
6	A'	817	773	114.46
7	A"	2437	2306	104.82
8	A"	940	889	3.20
9	A"	247	234	123.32

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.579	0.000
O2	0.039	1.100	0.000
H3	0.942	1.427	0.000
H4	-0.919	-0.773	1.029
H5	-0.919	-0.773	-1.029

	P1	O2	H3	H4	H5
P1		1.6782	2.1991	1.4198	1.4198
O2	1.6782		0.9601	2.3419	2.3419
H3	2.1991	0.9601		3.0597	3.0597
H4	1.4198	2.3419	3.0597		2.0586
H5	1.4198	2.3419	3.0597	2.0586

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.781		O2	P1	H4	100.405
O2	P1	H5	100.405		H4	P1	H5	92.365

Number	Element	Mulliken
1	P	0.273
2	O	-0.551
3	H	0.313
4	H	-0.018
5	H	-0.018

	x	y	z	Total
	2.331	-0.262	0.000	2.346
CHELPG
AIM
ESP

	x	y	z
x	3.784	-0.266	0.000
y	-0.266	3.920	0.000
z	0.000	0.000	3.935

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

using model chemistry: M06-2X/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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