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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	-415.493664
Energy at 298.15K	-415.497876
HF Energy	-415.275706
Nuclear repulsion energy	61.435394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3373	10.64
2	A'	2448	2329	119.66
3	A'	1239	1178	26.39
4	A'	1174	1117	83.93
5	A'	956	909	80.96
6	A'	846	805	139.01
7	A"	2441	2322	185.06
8	A"	939	893	33.55
9	A"	486	463	155.48

Atom	x (Å)	y (Å)	z (Å)
P1	-0.105	-0.564	0.000
O2	-0.105	1.091	0.000
H3	0.776	1.542	0.000
H4	0.825	-0.901	1.020
H5	0.825	-0.901	-1.020

	P1	O2	H3	H4	H5
P1		1.6553	2.2831	1.4216	1.4216
O2	1.6553		0.9899	2.4242	2.4242
H3	2.2831	0.9899		2.6483	2.6483
H4	1.4216	2.4242	2.6483		2.0409
H5	1.4216	2.4242	2.6483	2.0409

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

using model chemistry: MP2/3-21G*

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	-415.493255
Energy at 298.15K	-415.497201
HF Energy	-415.274439
Nuclear repulsion energy	61.271512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3402	49.77
2	A'	2512	2390	88.91
3	A'	1235	1175	46.34
4	A'	1189	1131	138.93
5	A'	972	925	15.97
6	A'	830	790	108.43
7	A"	2504	2382	133.30
8	A"	991	943	2.93
9	A"	229	218	116.35

Atom	x (Å)	y (Å)	z (Å)
P1	0.037	-0.572	0.000
O2	0.037	1.099	0.000
H3	0.961	1.450	0.000
H4	-0.903	-0.828	1.022
H5	-0.903	-0.828	-1.022

	P1	O2	H3	H4	H5
P1		1.6707	2.2230	1.4118	1.4118
O2	1.6707		0.9887	2.3745	2.3745
H3	2.2230	0.9887		3.1153	3.1153
H4	1.4118	2.3745	3.1153		2.0448
H5	1.4118	2.3745	3.1153	2.0448

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	117.102		O2	P1	H4	103.717
O2	P1	H5	103.717		H4	P1	H5	91.751

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
P1	O2	H3	110.801		O2	P1	H4	100.429
O2	P1	H5	100.429		H4	P1	H5	92.803

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

using model chemistry: MP2/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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