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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	-417.653340
Energy at 298.15K	-417.657536
HF Energy	-417.354118
Nuclear repulsion energy	61.863972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3961	3665	43.42
2	A'	2380	2202	133.13
3	A'	1213	1123	13.00
4	A'	1180	1092	95.87
5	A'	962	890	72.25
6	A'	847	783	166.70
7	A"	2374	2197	186.55
8	A"	954	883	35.96
9	A"	460	426	157.21

Atom	x (Å)	y (Å)	z (Å)
P1	-0.105	-0.566	0.000
O2	-0.105	1.083	0.000
H3	0.744	1.515	0.000
H4	0.835	-0.846	1.032
H5	0.835	-0.846	-1.032

	P1	O2	H3	H4	H5
P1		1.6487	2.2477	1.4235	1.4235
O2	1.6487		0.9529	2.3811	2.3811
H3	2.2477	0.9529		2.5787	2.5787
H4	1.4235	2.3811	2.5787		2.0632
H5	1.4235	2.3811	2.5787	2.0632

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

using model chemistry: CISD/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	-417.652669
Energy at 298.15K	-417.656685
HF Energy	-417.352824
Nuclear repulsion energy	61.734282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3991	3693	79.03
2	A'	2431	2250	105.41
3	A'	1211	1120	56.25
4	A'	1202	1112	139.97
5	A'	959	888	25.09
6	A'	831	769	125.33
7	A"	2423	2242	137.00
8	A"	970	898	3.05
9	A"	286	265	133.18

Atom	x (Å)	y (Å)	z (Å)
P1	0.039	-0.571	0.000
O2	0.039	1.089	0.000
H3	0.922	1.442	0.000
H4	-0.904	-0.792	1.033
H5	-0.904	-0.792	-1.033

	P1	O2	H3	H4	H5
P1		1.6603	2.1986	1.4157	1.4157
O2	1.6603		0.9515	2.3437	2.3437
H3	2.1986	0.9515		3.0648	3.0648
H4	1.4157	2.3437	3.0648		2.0651
H5	1.4157	2.3437	3.0648	2.0651

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	116.985		O2	P1	H4	101.363
O2	P1	H5	101.363		H4	P1	H5	92.889

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	111.774		O2	P1	H4	98.963
O2	P1	H5	98.963		H4	P1	H5	93.666

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

using model chemistry: CISD/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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