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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	-418.382989
Energy at 298.15K	-418.387121
HF Energy	-418.382989
Nuclear repulsion energy	61.676197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3794	3661	44.23
2	A'	2330	2248	105.27
3	A'	1161	1121	11.41
4	A'	1124	1085	50.97
5	A'	912	880	29.36
6	A'	803	775	133.56
7	A"	2331	2249	153.43
8	A"	910	878	18.31
9	A"	438	422	93.37

Atom	x (Å)	y (Å)	z (Å)
P1	-0.107	-0.563	0.000
O2	-0.107	1.086	0.000
H3	0.772	1.480	0.000
H4	0.841	-0.863	1.025
H5	0.841	-0.863	-1.025

	P1	O2	H3	H4	H5
P1		1.6485	2.2239	1.4280	1.4280
O2	1.6485		0.9628	2.3975	2.3975
H3	2.2239	0.9628		2.5591	2.5591
H4	1.4280	2.3975	2.5591		2.0503
H5	1.4280	2.3975	2.5591	2.0503

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

using model chemistry: TPSSh/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	-418.383795
Energy at 298.15K	-418.387748
HF Energy	-418.383795
Nuclear repulsion energy	61.560176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3689	86.98
2	A'	2384	2301	85.58
3	A'	1167	1126	67.88
4	A'	1160	1119	63.91
5	A'	924	892	16.95
6	A'	801	773	102.96
7	A"	2381	2298	119.69
8	A"	943	910	2.70
9	A"	261	251	81.30

Atom	x (Å)	y (Å)	z (Å)
P1	0.040	-0.569	0.000
O2	0.040	1.077	0.000
H3	0.943	1.403	0.000
H4	-0.931	-0.740	1.020
H5	-0.931	-0.740	-1.020

	P1	O2	H3	H4	H5
P1		1.6459	2.1690	1.4192	1.4192
O2	1.6459		0.9598	2.2988	2.2988
H3	2.1690	0.9598		3.0241	3.0241
H4	1.4192	2.2988	3.0241		2.0409
H5	1.4192	2.2988	3.0241	2.0409

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	114.201		O2	P1	H4	102.154
O2	P1	H5	102.154		H4	P1	H5	91.760

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	109.883		O2	P1	H4	96.899
O2	P1	H5	96.899		H4	P1	H5	91.950

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

using model chemistry: TPSSh/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)