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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	-418.343375
Energy at 298.15K	-418.347566
HF Energy	-418.343375
Nuclear repulsion energy	61.645727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3911	3911	71.60
2	A'	2369	2369	107.17
3	A'	1171	1171	22.07
4	A'	1114	1114	67.94
5	A'	928	928	39.99
6	A'	828	828	164.41
7	A"	2366	2366	151.64
8	A"	940	940	29.92
9	A"	480	480	127.53

Atom	x (Å)	y (Å)	z (Å)
P1	-0.106	-0.568	0.000
O2	-0.106	1.089	0.000
H3	0.762	1.498	0.000
H4	0.843	-0.844	1.025
H5	0.843	-0.844	-1.025

	P1	O2	H3	H4	H5
P1		1.6570	2.2415	1.4240	1.4240
O2	1.6570		0.9599	2.3849	2.3849
H3	2.2415	0.9599		2.5582	2.5582
H4	1.4240	2.3849	2.5582		2.0501
H5	1.4240	2.3849	2.5582	2.0501

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

using model chemistry: M06-2X/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	-418.343239
Energy at 298.15K	-418.347177
HF Energy	-418.343239
Nuclear repulsion energy	61.535087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3945	3945	111.78
2	A'	2447	2447	84.93
3	A'	1170	1170	36.35
4	A'	1131	1131	106.86
5	A'	914	914	34.04
6	A'	820	820	116.66
7	A"	2442	2442	107.66
8	A"	946	946	3.72
9	A"	244	244	116.70

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.573	0.000
O2	0.039	1.094	0.000
H3	0.941	1.418	0.000
H4	-0.917	-0.786	1.025
H5	-0.917	-0.786	-1.025

	P1	O2	H3	H4	H5
P1		1.6680	2.1865	1.4172	1.4172
O2	1.6680		0.9585	2.3449	2.3449
H3	2.1865	0.9585		3.0592	3.0592
H4	1.4172	2.3449	3.0592		2.0494
H5	1.4172	2.3449	3.0592	2.0494

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.258		O2	P1	H4	101.172
O2	P1	H5	101.172		H4	P1	H5	92.084

Number	Element	Mulliken
1	P	0.410
2	O	-0.613
3	H	0.302
4	H	-0.050
5	H	-0.050

	x	y	z	Total
	2.294	-0.094	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	3.702	-0.247	0.000
y	-0.247	3.740	0.000
z	0.000	0.000	3.776

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

using model chemistry: M06-2X/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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