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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	-418.372060
Energy at 298.15K	-418.376143
HF Energy	-418.372060
Nuclear repulsion energy	60.596478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3608	14.79
2	A'	2168	2162	165.36
3	A'	1142	1139	18.77
4	A'	1105	1103	75.71
5	A'	884	882	55.38
6	A'	738	736	131.07
7	A"	2172	2166	203.08
8	A"	867	865	21.30
9	A"	438	436	142.34

Atom	x (Å)	y (Å)	z (Å)
P1	-0.108	-0.576	0.000
O2	-0.108	1.108	0.000
H3	0.768	1.534	0.000
H4	0.863	-0.880	1.034
H5	0.863	-0.880	-1.034

	P1	O2	H3	H4	H5
P1		1.6839	2.2852	1.4506	1.4506
O2	1.6839		0.9750	2.4419	2.4419
H3	2.2852	0.9750		2.6279	2.6279
H4	1.4506	2.4419	2.6279		2.0681
H5	1.4506	2.4419	2.6279	2.0681

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

using model chemistry: BLYP/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	-418.372176
Energy at 298.15K	-418.376040
HF Energy	-418.372176
Nuclear repulsion energy	60.362450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3659	50.25
2	A'	2240	2234	128.31
3	A'	1142	1139	52.48
4	A'	1139	1136	101.10
5	A'	893	890	15.22
6	A'	721	719	99.39
7	A"	2237	2232	150.34
8	A"	903	901	0.18
9	A"	234	234	107.45

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.586	0.000
O2	0.040	1.118	0.000
H3	0.959	1.439	0.000
H4	-0.940	-0.799	1.033
H5	-0.940	-0.799	-1.033

	P1	O2	H3	H4	H5
P1		1.7037	2.2229	1.4400	1.4400
O2	1.7037		0.9728	2.3880	2.3880
H3	2.2229	0.9728		3.1110	3.1110
H4	1.4400	2.3880	3.1110		2.0665
H5	1.4400	2.3880	3.1110	2.0665

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	115.930		O2	P1	H4	102.089
O2	P1	H5	102.089		H4	P1	H5	90.933

Number	Element	Mulliken
1	P	0.281
2	O	-0.686
3	H	0.401
4	H	0.002
5	H	0.002

	x	y	z	Total
	2.240	0.067	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	3.898	-0.322	0.000
y	-0.322	3.976	0.000
z	0.000	0.000	3.895

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

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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